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

• ChemBase编号: 409547
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)C1)CC)c1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H18N6O2/c1-2-20-10-11(8-14(20)22)15(23)16-9-13-17-18-19-21(13)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,16,23)
• InChIKey: AESADFXOUPKOIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.103359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.368676
• LogD (pH = 7.4): -0.36867672
• Log P: -0.36867595
• 摩尔折射率: 85.5825 cm^3
• 极化性: 32.112103 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: 0.03
• LOG S: -2.83
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5