4-chloro-1-methyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-indazole

• ChemBase编号: 670106
• 分子式: C19H21ClN4
• 平均质量: 340.84984
• 单一同位素质量: 340.14547437
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(CC1)c1ccncc1)nn2C
• InChI: InChI=1S/C19H21ClN4/c1-23-18-4-2-3-16(20)19(18)17(22-23)13-24-11-7-15(8-12-24)14-5-9-21-10-6-14/h2-6,9-10,15H,7-8,11-13H2,1H3
• InChIKey: JQIWGKZPPMTPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[4-(4-pyridinyl)-1-piperidinyl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96361
• LogD (pH = 7.4): 2.7316022
• Log P: 3.1004138
• 摩尔折射率: 108.7431 cm^3
• 极化性: 38.753635 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.65
• LOG S: -1.64
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3