1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 514820
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(nn(nn1)CC)c1cc(N2C(=O)CC(C2)C(=O)O)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H15N5O3/c1-2-19-16-13(15-17-19)9-4-3-5-11(6-9)18-8-10(14(21)22)7-12(18)20/h3-6,10H,2,7-8H2,1H3,(H,21,22)
• InChIKey: YMIBWZCJXFWQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7380505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4620324
• LogD (pH = 7.4): -2.0230935
• Log P: 1.3009759
• 摩尔折射率: 100.3449 cm^3
• 极化性: 29.523914 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.92
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4