2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid|2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid|(4-{4-[(benzyl...

General Information

Structure

Molecular Formula

C₁₈H₁₉ClN₄O₅

Molecular Mass

406.82026

Exact Mass

406.10439741

Charge

InChI

InChI=1S/C18H19ClN4O5/c19-16-14(10-20-23(17(16)26)11-15(24)25)21-6-8-22(9-7-21)18(27)28-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,24,25)

InChIKey

QELQPUOINUEWPT-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1ncc(c(c1=O)Cl)N1CCN(CC1)C(=O)OCc1ccccc1

Isomeric Smiles

c1(c(=O)n(ncc1N1CCN(C(=O)OCc2ccccc2)CC1)CC(=O)O)Cl

Calculated Properties

JChem

Acid pKa

3.630682

H Acceptors

H Donor

LogD (pH = 5.5)

-0.70726204

LogD (pH = 7.4)

-2.173355

Log P

1.1588736

Molar Refractivity

101.9852

Polarizability

38.234753

Polar Surface Area

102.75

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid[4-Piperazin-1-yl-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid, N4-CBZ protected[4-{4-[(Benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid

IUPAC name

2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

IUPAC Traditional name

(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxopyridazin-1-yl)acetic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD09864830

PubChem SID

162049135

PubChem CID

42544145