CAS 152120-55-3|benzyl N-[(1Z)-{[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl]carbamate|benzyl N-[(1Z)-{[(benzyloxy)carbonyl]imino}(pyrazol-1-yl)methyl]carbamate|Benzyl ((((benzyloxy)carbonyl)a...

General Information

Structure

Molecular Formula

C₂₀H₁₈N₄O₄

Molecular Mass

378.38132

Exact Mass

378.13280508

Charge

InChI

InChI=1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26)

InChIKey

NRBUVVTTYMTSKM-UHFFFAOYSA-N

Canonic Smiles

O=C(N/C(=N/C(=O)OCc1ccccc1)/n1cccn1)OCc1ccccc1

Isomeric Smiles

C(=O)(/N=C(\n1nccc1)/NC(=O)OCc1ccccc1)OCc1ccccc1

Calculated Properties

JChem

Acid pKa

9.317802

H Acceptors

H Donor

LogD (pH = 5.5)

3.5464425

LogD (pH = 7.4)

3.5419114

Log P

3.54653

Molar Refractivity

111.7686

Polarizability

38.936935

Polar Surface Area

94.81

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

benzyl N-[(1Z)-{[(benzyloxy)carbonyl]imino}(pyrazol-1-yl)methyl]carbamate benzyl N-({[(benzyloxy)carbonyl]imino}(pyrazol-1-yl)methyl)carbamate

Synonyms

Benzyl ((((benzyloxy)carbonyl)amino)-(1H-pyrazol-1-yl)methylene)carbamateN,N′-双(苄氧羰基)-1H-吡唑-1-甲脒N,N′-Bis(benzyloxycarbonyl)-1H-pyrazole-1-carboxamidineN,N′-di-Z-1H-pyrazole-1-carbamidineN,N'-双(苄氧羰基)-1H-吡唑-1-甲脒

IUPAC name

benzyl N-[(1Z)-{[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl]carbamate benzyl N-({[(benzyloxy)carbonyl]imino}(1H-pyrazol-1-yl)methyl)carbamate

Names and Identifiers

Registration numbers

CAS Number

152120-55-3

PubChem CID

6371643

PubChem SID

1620356962486750724880275

MDL Number

MFCD02683516MFCD02092983