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

• ChemBase编号: 632462
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCN(CC1)c1cccnc1)nn2C
• InChI: InChI=1S/C18H20ClN5/c1-22-17-6-2-5-15(19)18(17)16(21-22)13-23-8-10-24(11-9-23)14-4-3-7-20-12-14/h2-7,12H,8-11,13H2,1H3
• InChIKey: FYRFIBNLSJVZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-[(4-pyridin-3-ylpiperazin-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): 1.5436267
• LogD (pH = 7.4): 2.5298858
• Log P: 2.5674644
• 摩尔折射率: 108.5061 cm^3
• 极化性: 38.121014 Å^3
• 极化表面积: 37.19 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: 2.55
• LOG S: -2.86
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3