4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

• ChemBase编号: 478721
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCN(CC1)Cc1ccccn1)nn2C
• InChI: InChI=1S/C20H24ClN5/c1-24-19-8-4-7-17(21)20(19)18(23-24)15-26-11-5-10-25(12-13-26)14-16-6-2-3-9-22-16/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: CDMKYDODKFRSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29545742
• LogD (pH = 7.4): 2.0251627
• Log P: 2.542249
• 摩尔折射率: 116.9634 cm^3
• 极化性: 42.200333 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.27
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4