1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-5-methylphenyl)-1H-pyrazole

• ChemBase编号: 493732
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(n2nccc2)cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C16H17N5/c1-11-3-4-12(15(9-11)21-8-2-6-18-21)16-19-13-5-7-17-10-14(13)20-16/h2-4,6,8-9,17H,5,7,10H2,1H3,(H,19,20)
• InChIKey: IBVNCVQQLAJQCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.112338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70995563
• LogD (pH = 7.4): 1.0172433
• Log P: 1.8497949
• 摩尔折射率: 93.5406 cm^3
• 极化性: 32.51783 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