4-chloro-3-[1-(1-methanesulfonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1-methyl-1H-indazole

• ChemBase编号: 436821
• 分子式: C16H19ClN6O2S
• 平均质量: 394.87906
• 单一同位素质量: 394.09787256
• SMILES: c1(c2nnn(c2)C2CCN(S(=O)(=O)C)CC2)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nnn(c1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H19ClN6O2S/c1-21-14-5-3-4-12(17)15(14)16(19-21)13-10-23(20-18-13)11-6-8-22(9-7-11)26(2,24)25/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: JCSIGLAOMSJILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-[1-(1-methanesulfonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-[1-(1-methanesulfonylpiperidin-4-yl)-1,2,3-triazol-4-yl]-1-methylindazole
• 别名: 4-chloro-1-methyl-3-{1-[1-(methylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2386771
• LogD (pH = 7.4): 1.238678
• Log P: 1.238678
• 摩尔折射率: 121.0698 cm^3
• 极化性: 40.827324 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.73
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 2