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

• ChemBase编号: 349225
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2C(c3c(C)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H22N6O/c1-14-7-3-4-10-18(14)19-11-6-12-25(19)20(27)21-16-8-5-9-17(13-16)26-15(2)22-23-24-26/h3-5,7-10,13,19H,6,11-12H2,1-2H3,(H,21,27)
• InChIKey: ULISTQIZRXOEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1887107
• LogD (pH = 7.4): 3.18871
• Log P: 3.188711
• 摩尔折射率: 107.6317 cm^3
• 极化性: 39.585476 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.03
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3