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

• ChemBase编号: 405609
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)C1)C1CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H18N6O2/c23-15-8-11(10-21(15)12-6-7-12)16(24)17-9-14-18-19-20-22(14)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,17,24)
• InChIKey: KNFLFJVQDKFNCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25991943
• LogD (pH = 7.4): -0.25992018
• Log P: -0.25991938
• 摩尔折射率: 88.0451 cm^3
• 极化性: 33.227974 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.78
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5