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

• ChemBase编号: 488685
• 分子式: C14H15F2N3O2S
• 平均质量: 327.3496064
• 单一同位素质量: 327.08530418
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NS(=O)(=O)C
• InChI: InChI=1S/C14H15F2N3O2S/c1-22(20,21)18-12-3-2-4-13-10(12)8-17-19(13)14-6-5-9(15)7-11(14)16/h5-8,12,18H,2-4H2,1H3
• InChIKey: OCWPRROJHAXQAT-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]methanesulfonamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]methanesulfonamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.408341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5369288
• LogD (pH = 7.4): 1.5366304
• Log P: 1.5370086
• 摩尔折射率: 78.584 cm^3
• 极化性: 30.570793 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.08
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2