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

• ChemBase编号: 487182
• 分子式: C12H18N6O2S
• 平均质量: 310.37532
• 单一同位素质量: 310.12119485
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSc1n(nnn1)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCSc1nnnn1C
• InChI: InChI=1S/C12H18N6O2S/c1-17-12(14-15-16-17)21-5-4-13-11(20)8-6-10(19)18(7-8)9-2-3-9/h8-9H,2-7H2,1H3,(H,13,20)
• InChIKey: KNMJYVVJIHYVAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.037431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8610149
• LogD (pH = 7.4): -0.8610148
• Log P: -0.8610148
• 摩尔折射率: 91.1716 cm^3
• 极化性: 29.738525 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.82
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6