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

• ChemBase编号: 354626
• 分子式: C18H19F2N5O2S
• 平均质量: 407.4375664
• 单一同位素质量: 407.12275231
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NC1c2c(n(nc2)c2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NS(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19F2N5O2S/c1-10-18(11(2)23-22-10)28(26,27)24-15-4-3-5-16-13(15)9-21-25(16)17-7-6-12(19)8-14(17)20/h6-9,15,24H,3-5H2,1-2H3,(H,22,23)
• InChIKey: GRSGEQWKUODIRH-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]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.305911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2863317
• LogD (pH = 7.4): 2.281891
• Log P: 2.2866502
• 摩尔折射率: 102.1616 cm^3
• 极化性: 38.635845 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.63
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3