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

• ChemBase编号: 388077
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1n(cnn1)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCSc1nncn1C
• InChI: InChI=1S/C15H23N5O2S/c1-19-10-17-18-15(19)23-7-6-16-14(22)11-8-13(21)20(9-11)12-4-2-3-5-12/h10-12H,2-9H2,1H3,(H,16,22)
• InChIKey: NHXBTVAWUHYHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-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: 15.2823305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20672399
• LogD (pH = 7.4): -0.20659067
• Log P: -0.20658897
• 摩尔折射率: 90.9647 cm^3
• 极化性: 34.215694 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: 0.18
• LOG S: -3.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6