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

• ChemBase编号: 430138
• 分子式: C20H19ClN6
• 平均质量: 378.85806
• 单一同位素质量: 378.13597232
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: Clc1cccc2c1c(CN1CCc3c(C1c1cccnc1)nc[nH]3)nn2C
• InChI: InChI=1S/C20H19ClN6/c1-26-17-6-2-5-14(21)18(17)16(25-26)11-27-9-7-15-19(24-12-23-15)20(27)13-4-3-8-22-10-13/h2-6,8,10,12,20H,7,9,11H2,1H3,(H,23,24)
• InChIKey: KVTXYAAMTSRVGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3729621
• LogD (pH = 7.4): 2.137332
• Log P: 2.184317
• 摩尔折射率: 116.6581 cm^3
• 极化性: 41.45786 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -0.72
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3