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

• ChemBase编号: 582587
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(N(CC(=O)NCc1n(cnn1)CCC)c1cc(ccc1)C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C16H23N5O3S/c1-4-8-20-12-18-19-15(20)10-17-16(22)11-21(25(3,23)24)14-7-5-6-13(2)9-14/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,17,22)
• InChIKey: ACJMIXNOOUENQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.720607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20019504
• LogD (pH = 7.4): -0.20007981
• Log P: -0.20007649
• 摩尔折射率: 96.7625 cm^3
• 极化性: 37.001434 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7