7-chloro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-3-methyl-1H-indole

• ChemBase编号: 322657
• 分子式: C16H17ClN4
• 平均质量: 300.78598
• 单一同位素质量: 300.11417424
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: Clc1cccc2c1[nH]c(c2C)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17ClN4/c1-10-11-3-2-4-12(17)16(11)20-14(10)7-21-6-5-13-15(8-21)19-9-18-13/h2-4,9,20H,5-8H2,1H3,(H,18,19)
• InChIKey: UFIFCBZQLOFDMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.043239
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.950238
• LogD (pH = 7.4): 2.3121607
• Log P: 2.4695349
• 摩尔折射率: 85.7534 cm^3
• 极化性: 33.669804 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.62
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 2