1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 646057
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(C1)(O)CN1CCCCC1)nn2C
• InChI: InChI=1S/C19H27ClN4O/c1-22-17-7-5-6-15(20)18(17)16(21-22)12-24-11-8-19(25,14-24)13-23-9-3-2-4-10-23/h5-7,25H,2-4,8-14H2,1H3
• InChIKey: XEIMVOQWOVIQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8001958
• LogD (pH = 7.4): -0.20860884
• Log P: 2.0977764
• 摩尔折射率: 113.024 cm^3
• 极化性: 40.74946 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4