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

• ChemBase编号: 597839
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: c1(n(cnn1)c1ccccc1)CN(S(=O)(=O)C)C
• Canonical SMILES: CN(S(=O)(=O)C)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C11H14N4O2S/c1-14(18(2,16)17)8-11-13-12-9-15(11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: UOACPJWWPUTMSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48760152
• LogD (pH = 7.4): -0.4875457
• Log P: -0.48754498
• 摩尔折射率: 79.9645 cm^3
• 极化性: 27.383394 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.28
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3