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

• ChemBase编号: 389756
• 分子式: C16H19F2N3O2S
• 平均质量: 355.4027664
• 单一同位素质量: 355.1166043
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)CCC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CCCS(=O)(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H19F2N3O2S/c1-2-6-24(22,23)20-15-4-3-5-16-14(15)10-19-21(16)13-8-11(17)7-12(18)9-13/h7-10,15,20H,2-6H2,1H3
• InChIKey: ZJXDCDSARVKLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]propane-1-sulfonamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.380826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5684438
• LogD (pH = 7.4): 2.5681252
• Log P: 2.5685282
• 摩尔折射率: 87.9804 cm^3
• 极化性: 34.21578 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4