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

• ChemBase编号: 433043
• 分子式: C18H18F2N4O3S
• 平均质量: 408.4223264
• 单一同位素质量: 408.1067679
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1c2c(n(nc2)c2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H18F2N4O3S/c1-10-18(11(2)27-22-10)28(25,26)23-15-4-3-5-16-13(15)9-21-24(16)17-7-6-12(19)8-14(17)20/h6-9,15,23H,3-5H2,1-2H3
• InChIKey: AGKVWJACTXAMQF-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-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.334573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3463717
• LogD (pH = 7.4): 2.3049657
• Log P: 2.3470116
• 摩尔折射率: 99.9162 cm^3
• 极化性: 37.864883 Å^3
• 极化表面积: 90.02 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: 3.69
• LOG S: -5.07
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3