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

• ChemBase编号: 365784
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2C(c3c(OC)cccc3)CCC2)ccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C20H22N6O2/c1-25-23-19(22-24-25)14-7-5-8-15(13-14)21-20(27)26-12-6-10-17(26)16-9-3-4-11-18(16)28-2/h3-5,7-9,11,13,17H,6,10,12H2,1-2H3,(H,21,27)
• InChIKey: FFYQQOAKOZKFHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6845381
• LogD (pH = 7.4): 3.6845372
• Log P: 3.6845381
• 摩尔折射率: 130.2563 cm^3
• 极化性: 40.344246 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4