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

• ChemBase编号: 710633
• 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)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCCC1c1cccnc1)nn2C
• InChI: InChI=1S/C19H21ClN4/c1-23-18-9-4-7-15(20)19(18)16(22-23)13-24-11-3-2-8-17(24)14-6-5-10-21-12-14/h4-7,9-10,12,17H,2-3,8,11,13H2,1H3
• InChIKey: PKEYBKQTAYUPFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0251122
• LogD (pH = 7.4): 3.338136
• Log P: 3.463831
• 摩尔折射率: 108.3823 cm^3
• 极化性: 38.83041 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: 3.0
• LOG S: -1.94
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3