1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenyl)-1H-pyrazole

• ChemBase编号: 366887
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: c1cc(CN2CCc3c(C2)nc[nH]3)cc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5/c1-3-13(9-14(4-1)21-7-2-6-19-21)10-20-8-5-15-16(11-20)18-12-17-15/h1-4,6-7,9,12H,5,8,10-11H2,(H,17,18)
• InChIKey: VGIKNDJNBHAWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52710456
• LogD (pH = 7.4): 1.1035479
• Log P: 1.4191242
• 摩尔折射率: 83.3051 cm^3
• 极化性: 31.904455 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3