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

• ChemBase编号: 692269
• 分子式: C19H21F2N5O2S
• 平均质量: 421.4641464
• 单一同位素质量: 421.13840238
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC1c2c(n(nc2)c2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NS(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H21F2N5O2S/c1-11-19(12(2)25(3)23-11)29(27,28)24-16-5-4-6-17-14(16)10-22-26(17)18-8-7-13(20)9-15(18)21/h7-10,16,24H,4-6H2,1-3H3
• InChIKey: WBSGVBBQCUMCGO-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]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.288555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4100542
• LogD (pH = 7.4): 2.4053855
• Log P: 2.4103262
• 摩尔折射率: 117.3776 cm^3
• 极化性: 40.38452 Å^3
• 极化表面积: 81.81 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: 7
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.68
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3