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

• ChemBase编号: 657233
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1n(cnn1)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCSc1nncn1C
• InChI: InChI=1S/C13H19N5O2S/c1-17-8-15-16-13(17)21-5-4-14-12(20)9-6-11(19)18(7-9)10-2-3-10/h8-10H,2-7H2,1H3,(H,14,20)
• InChIKey: VYFWGHPDBKAMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-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: 15.150119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0958612
• LogD (pH = 7.4): -1.095728
• Log P: -1.0957263
• 摩尔折射率: 81.7627 cm^3
• 极化性: 30.5564 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: -0.95
• LOG S: -1.96
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6