2-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 765345
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1nc2c([nH]1)cccc2)c1c[nH]nc1
• Canonical SMILES: n1[nH]cc(c1)c1nc2c([nH]1)CCN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N7/c1-2-4-13-12(3-1)20-16(21-13)10-24-6-5-14-15(9-24)23-17(22-14)11-7-18-19-8-11/h1-4,7-8H,5-6,9-10H2,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: VLAGNSZMICXIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-1,3-benzodiazole
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.224691
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.018311553
• LogD (pH = 7.4): 0.976134
• Log P: 1.0216846
• 摩尔折射率: 101.9699 cm^3
• 极化性: 36.227406 Å^3
• 极化表面积: 89.28 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: 3
• Log P: 1.77
• LOG S: -2.03
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 3