CAS 107558-48-5|4-(Pyridin-4-ylmethyl)phthalazin-1(2H)-one|4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one|4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one|4-(4-Pyridylmethyl)-1(2H)-phthalazinone|4-(4-...

Molecular Formula

C₁₄H₁₁N₃O

Molecular Mass

237.25664

Exact Mass

237.09021199

InChI

InChI=1S/C14H11N3O/c18-14-12-4-2-1-3-11(12)13(16-17-14)9-10-5-7-15-8-6-10/h1-8H,9H2,(H,17,18)

InChIKey

NIQMWTLRDNQDIA-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH]nc(c2c1cccc2)Cc1ccncc1

Isomeric Smiles

c1(=O)[nH]nc(c2ccccc12)Cc1ccncc1

JChem

Acid pKa

11.062527

H Acceptors

H Donor

LogD (pH = 5.5)

1.3374914

LogD (pH = 7.4)

1.4499182

Log P

1.4517015

Molar Refractivity

68.5613

Polarizability

25.51859

Polar Surface Area

54.35

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

789954

Synonyms

4-(Pyridin-4-ylmethyl)phthalazin-1(2H)-one4-(4-Pyridylmethyl)-1(2H)-phthalazinone4-(4-pyridylmethyl)-1(2H)-phthalazinone4-(4-吡啶甲基)-1(2H)-苯并哒嗪酮4-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-one4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one4-(4-Pyridylmethyl)-1(2H)-phthalazinone

IUPAC name

4-(pyridin-4-ylmethyl)-1,2-dihydrophthalazin-1-one

IUPAC Traditional name

4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one

CAS Number

107558-48-5

MDL Number

MFCD00443664

PubChem SID

162059748

Safety Information

Storage Warning