2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 444364
• 分子式: C15H18ClN5O2S
• 平均质量: 367.85372
• 单一同位素质量: 367.08697352
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(CCS(=O)(=O)N(C)C)ccn1
• Canonical SMILES: Clc1cccc2c1c(nn2C)c1nccn1CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H18ClN5O2S/c1-19(2)24(22,23)10-9-21-8-7-17-15(21)14-13-11(16)5-4-6-12(13)20(3)18-14/h4-8H,9-10H2,1-3H3
• InChIKey: AUPGLYWWHKVPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[2-(4-chloro-1-methylindazol-3-yl)imidazol-1-yl]-N,N-dimethylethanesulfonamide
• 别名: 2-[2-(4-chloro-1-methyl-1H-indazol-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3496
• LogD (pH = 7.4): 1.4314493
• Log P: 1.432622
• 摩尔折射率: 114.6901 cm^3
• 极化性: 38.0645 Å^3
• 极化表面积: 73.02 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: 1.53
• LOG S: -3.19
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4