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

• ChemBase编号: 820663
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: c1(nc2c([nH]1)CCN(Cc1[nH]c3c(c1C)cc(cc3)Cl)C2)c1c[nH]nc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H19ClN6/c1-11-14-6-13(20)2-3-15(14)23-17(11)9-26-5-4-16-18(10-26)25-19(24-16)12-7-21-22-8-12/h2-3,6-8,23H,4-5,9-10H2,1H3,(H,21,22)(H,24,25)
• InChIKey: QROFOGGXYPMLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-{[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-{[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-indole
• 别名: 5-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-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: 11.576692
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3683437
• LogD (pH = 7.4): 2.6840165
• Log P: 2.798489
• 摩尔折射率: 114.5424 cm^3
• 极化性: 40.730675 Å^3
• 极化表面积: 76.39 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: 3
• Log P: 2.85
• LOG S: -3.3
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 3