N-{[1-cyclohexyl-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide

• ChemBase编号: 619473
• 分子式: C16H20F2N4O2S
• 平均质量: 370.4174064
• 单一同位素质量: 370.12750334
• SMILES: n1n(c(nc1c1cc(c(cc1)F)F)CNS(=O)(=O)C)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1F)c1nn(c(n1)CNS(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C16H20F2N4O2S/c1-25(23,24)19-10-15-20-16(11-7-8-13(17)14(18)9-11)21-22(15)12-5-3-2-4-6-12/h7-9,12,19H,2-6,10H2,1H3
• InChIKey: ABSUNPJRWCTGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-cyclohexyl-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[2-cyclohexyl-5-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl}methanesulfonamide
• 别名: N-{[1-cyclohexyl-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.212471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.823538
• LogD (pH = 7.4): 2.8229399
• Log P: 2.8235505
• 摩尔折射率: 111.8388 cm^3
• 极化性: 35.21118 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.68
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4