4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-5-methyl-1-phenyl-1H-pyrazole

• ChemBase编号: 683261
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(c2nc3c([nH]2)CCNC3)c(n(nc1)c1ccccc1)C
• Canonical SMILES: Cc1c(cnn1c1ccccc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C16H17N5/c1-11-13(9-18-21(11)12-5-3-2-4-6-12)16-19-14-7-8-17-10-15(14)20-16/h2-6,9,17H,7-8,10H2,1H3,(H,19,20)
• InChIKey: QZQIWCSHGPZHIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.742581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0156341
• LogD (pH = 7.4): 0.7140092
• Log P: 1.5359348
• 摩尔折射率: 93.6491 cm^3
• 极化性: 32.52189 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.8
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2