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

• ChemBase编号: 780627
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3ccc(cc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(cc1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H22N6O/c1-15-7-9-16(10-8-15)13-25-11-3-6-19(25)20(27)22-17-4-2-5-18(12-17)26-14-21-23-24-26/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3,(H,22,27)
• InChIKey: AGZBWOGDGRZRBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6916729
• LogD (pH = 7.4): 2.4285538
• Log P: 2.9955273
• 摩尔折射率: 108.225 cm^3
• 极化性: 40.05796 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5