N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,4-dimethoxybenzene-1-sulfonamide

• ChemBase编号: 687727
• 分子式: C21H21F2N3O4S
• 平均质量: 449.4709464
• 单一同位素质量: 449.12208361
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)c1cc(c(cc1)OC)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O4S/c1-29-20-9-7-14(11-21(20)30-2)31(27,28)25-17-4-3-5-18-15(17)12-24-26(18)19-8-6-13(22)10-16(19)23/h6-12,17,25H,3-5H2,1-2H3
• InChIKey: ZVVDALWAIYGVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,4-dimethoxybenzene-1-sulfonamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzenesulfonamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,4-dimethoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.245897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.33611
• LogD (pH = 7.4): 3.335643
• Log P: 3.3361921
• 摩尔折射率: 111.6594 cm^3
• 极化性: 43.30377 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.5
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3