2-(dimethylamino)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-methylphenyl)acetamide

• ChemBase编号: 568460
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(c(nnc1)SCCNC(=O)C(c1ccc(cc1)C)N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCSc1nncn1C)C
• InChI: InChI=1S/C16H23N5OS/c1-12-5-7-13(8-6-12)14(20(2)3)15(22)17-9-10-23-16-19-18-11-21(16)4/h5-8,11,14H,9-10H2,1-4H3,(H,17,22)
• InChIKey: YWOFAMNPJQVKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.171928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3419014
• LogD (pH = 7.4): 1.2428077
• Log P: 1.533994
• 摩尔折射率: 96.7828 cm^3
• 极化性: 36.235744 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7