N-(3-fluorophenyl)-N-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]methanesulfonamide

• ChemBase编号: 576229
• 分子式: C17H17FN4O2S
• 平均质量: 360.4058832
• 单一同位素质量: 360.10562502
• SMILES: c1(n(nc(n1)C)c1ccccc1)CN(S(=O)(=O)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)N(S(=O)(=O)C)Cc1nc(nn1c1ccccc1)C
• InChI: InChI=1S/C17H17FN4O2S/c1-13-19-17(22(20-13)15-8-4-3-5-9-15)12-21(25(2,23)24)16-10-6-7-14(18)11-16/h3-11H,12H2,1-2H3
• InChIKey: GEUKVLUVIXWAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6754627
• LogD (pH = 7.4): 2.6754773
• Log P: 2.6754775
• 摩尔折射率: 93.9541 cm^3
• 极化性: 36.544453 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4