1-(2-methylpropyl)-5-oxo-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 373028
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(c3nnn[nH]3)ccc2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C17H22N6O2/c1-11(2)9-23-10-14(7-15(23)24)17(25)18-8-12-4-3-5-13(6-12)16-19-21-22-20-16/h3-6,11,14H,7-10H2,1-2H3,(H,18,25)(H,19,20,21,22)
• InChIKey: GPYQSBIALQMSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-oxo-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-oxo-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-isobutyl-5-oxo-N-[3-(1H-tetrazol-5-yl)benzyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.291822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40095308
• LogD (pH = 7.4): -0.9096629
• Log P: 0.68878853
• 摩尔折射率: 105.6784 cm^3
• 极化性: 35.78429 Å^3
• 极化表面积: 103.87 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: 2
• Log P: 1.89
• LOG S: -3.31
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6