N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[N-(4-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 777788
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(N(CC(=O)NC(c1n(cnn1)C)C)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NC(c1nncn1C)C
• InChI: InChI=1S/C15H21N5O3S/c1-11-5-7-13(8-6-11)20(24(4,22)23)9-14(21)17-12(2)15-18-16-10-19(15)3/h5-8,10,12H,9H2,1-4H3,(H,17,21)
• InChIKey: XQEFOUUDZLUBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[N-(4-methylphenyl)methanesulfonamido]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.373054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5107609
• LogD (pH = 7.4): -0.5106482
• Log P: -0.5106426
• 摩尔折射率: 91.9838 cm^3
• 极化性: 35.169743 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.79
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5