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

• ChemBase编号: 545243
• 分子式: C18H19ClN4
• 平均质量: 326.82326
• 单一同位素质量: 326.12982431
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCC1c1ccccn1)nn2C
• InChI: InChI=1S/C18H19ClN4/c1-22-17-8-4-6-13(19)18(17)15(21-22)12-23-11-5-9-16(23)14-7-2-3-10-20-14/h2-4,6-8,10,16H,5,9,11-12H2,1H3
• InChIKey: HVLLLQASJPSXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3877406
• LogD (pH = 7.4): 3.2195227
• Log P: 3.2529235
• 摩尔折射率: 103.3342 cm^3
• 极化性: 36.986458 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: 2.44
• LOG S: -1.36
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3