N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

• ChemBase编号: 607956
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(cc2)OC)CC(C1)(C)C)C1CC1
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)C1CC1
• InChI: InChI=1S/C19H25N3O3S/c1-19(2)10-17(21-26(23,24)15-8-9-15)16-12-20-22(18(16)11-19)13-4-6-14(25-3)7-5-13/h4-7,12,15,17,21H,8-11H2,1-3H3
• InChIKey: KNRLNOXOPIVQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]cyclopropanesulfonamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.288134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4508615
• LogD (pH = 7.4): 2.4504442
• Log P: 2.4509428
• 摩尔折射率: 101.0969 cm^3
• 极化性: 40.2668 Å^3
• 极化表面积: 73.22 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: 3.05
• LOG S: -4.54
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4