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

• ChemBase编号: 822886
• 分子式: C20H19F2N3O2S
• 平均质量: 403.4455664
• 单一同位素质量: 403.1166043
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)Cc1ccccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H19F2N3O2S/c21-15-9-10-20(17(22)11-15)25-19-8-4-7-18(16(19)12-23-25)24-28(26,27)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,18,24H,4,7-8,13H2
• InChIKey: BAFFHLKPJISPSB-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]-1-phenylmethanesulfonamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-phenylmethanesulfonamide

理论计算性质

JChem

• 极化性: 40.070587 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.011528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.413584
• LogD (pH = 7.4): 3.4127302
• Log P: 3.413671
• 摩尔折射率: 103.3204 cm^3

Provided by Chembridge

• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.79