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

• ChemBase编号: 394831
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NS(=O)(=O)CC)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)CC
• InChI: InChI=1S/C18H25N3O3S/c1-5-25(22,23)20-16-10-18(2,3)11-17-15(16)12-19-21(17)13-6-8-14(24-4)9-7-13/h6-9,12,16,20H,5,10-11H2,1-4H3
• InChIKey: NRJWVOBETMECNP-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]ethane-1-sulfonamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]ethanesulfonamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.342252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1899164
• LogD (pH = 7.4): 2.1895566
• Log P: 2.189997
• 摩尔折射率: 98.5105 cm^3
• 极化性: 39.152374 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: 3.22
• LOG S: -4.6
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4