4-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile

• ChemBase ID: 492118
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1ccc(C#N)cc1)c1c[nH]nc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C17H16N6/c18-7-12-1-3-13(4-2-12)10-23-6-5-15-16(11-23)22-17(21-15)14-8-19-20-9-14/h1-4,8-9H,5-6,10-11H2,(H,19,20)(H,21,22)
• InChIKey: ZGMLSTUAYXUQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• Synonyms: 4-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28912762
• LogD (pH = 7.4): 1.2771367
• Log P: 1.5183562
• Molar Refractivity: 99.454 cm^3
• Polarizability: 33.728188 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -1.63
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3