1-[(4-methylphenyl)methyl]-5-oxo-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 851220
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nnn[nH]1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C17H22N6O2/c1-12-4-6-13(7-5-12)10-23-11-14(9-16(23)24)17(25)18-8-2-3-15-19-21-22-20-15/h4-7,14H,2-3,8-11H2,1H3,(H,18,25)(H,19,20,21,22)
• InChIKey: MORISIBQZRBYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-5-oxo-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-methylbenzyl)-5-oxo-N-[3-(1H-tetrazol-5-yl)propyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72934693
• LogD (pH = 7.4): -1.3365353
• Log P: 0.25645003
• 摩尔折射率: 95.2678 cm^3
• 极化性: 35.054 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 7