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

• ChemBase编号: 492118
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile
• 别名: 4-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.576718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28912762
• LogD (pH = 7.4): 1.2771367
• Log P: 1.5183562
• 摩尔折射率: 99.454 cm^3
• 极化性: 33.728188 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.63
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 3