1-tert-butyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 544308
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1n(cnn1)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCSc1nncn1C
• InChI: InChI=1S/C14H23N5O2S/c1-14(2,3)19-8-10(7-11(19)20)12(21)15-5-6-22-13-17-16-9-18(13)4/h9-10H,5-8H2,1-4H3,(H,15,21)
• InChIKey: AOLPSHHRJGSWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3211565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50746614
• LogD (pH = 7.4): -0.50733286
• Log P: -0.5073312
• 摩尔折射率: 88.3571 cm^3
• 极化性: 33.099537 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.81
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6