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

• ChemBase编号: 763232
• 分子式: C16H22ClN3O2S
• 平均质量: 355.88278
• 单一同位素质量: 355.11212564
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCC(C1)CS(=O)(=O)C)nn2C
• InChI: InChI=1S/C16H22ClN3O2S/c1-19-15-7-3-6-13(17)16(15)14(18-19)10-20-8-4-5-12(9-20)11-23(2,21)22/h3,6-7,12H,4-5,8-11H2,1-2H3
• InChIKey: ZKLBWXUYEUJZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-methylindazole
• 别名: 4-chloro-1-methyl-3-({3-[(methylsulfonyl)methyl]piperidin-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): 0.7419216
• LogD (pH = 7.4): 1.2254304
• Log P: 1.2369087
• 摩尔折射率: 104.7466 cm^3
• 极化性: 37.98211 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.45
• LOG S: -2.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4