7-chloro-1-methyl-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole

• ChemBase编号: 421509
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1cc2c(n1C)c(Cl)ccc2)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H17ClN6O/c1-25-16(7-11-3-2-4-13(20)17(11)25)19(27)26-6-5-14-15(10-26)24-18(23-14)12-8-21-22-9-12/h2-4,7-9H,5-6,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: NNCJHBHAKJOJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-methyl-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 7-chloro-1-methyl-2-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]indole
• 别名: 5-[(7-chloro-1-methyl-1H-indol-2-yl)carbonyl]-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: 11.113487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7556992
• LogD (pH = 7.4): 1.8636836
• Log P: 1.8653395
• 摩尔折射率: 114.727 cm^3
• 极化性: 40.296318 Å^3
• 极化表面积: 82.6 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: 1.05
• LOG S: -2.87
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 2