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

• ChemBase编号: 702682
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CC(c3c(C)cccc3)(CC2)O)ccc1
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C20H22N6O2/c1-14-6-3-4-9-18(14)20(28)10-11-25(13-20)19(27)21-16-7-5-8-17(12-16)26-15(2)22-23-24-26/h3-9,12,28H,10-11,13H2,1-2H3,(H,21,27)
• InChIKey: YHCSHFBGWAWQJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.020371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9050146
• LogD (pH = 7.4): 1.9050139
• Log P: 1.9050149
• 摩尔折射率: 109.169 cm^3
• 极化性: 40.21065 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3