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

• ChemBase编号: 469546
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCC(C1)OCc1cccnc1)nn2C
• InChI: InChI=1S/C20H23ClN4O/c1-24-19-8-2-7-17(21)20(19)18(23-24)13-25-10-4-6-16(12-25)26-14-15-5-3-9-22-11-15/h2-3,5,7-9,11,16H,4,6,10,12-14H2,1H3
• InChIKey: QOLIGUFWOBBFLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3895183
• LogD (pH = 7.4): 2.8150885
• Log P: 2.9722867
• 摩尔折射率: 114.8248 cm^3
• 极化性: 41.35017 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5