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

• ChemBase编号: 782776
• 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(Cc3cc(ccc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(c1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H22N6O/c1-15-5-2-6-16(11-15)13-25-10-4-9-19(25)20(27)22-17-7-3-8-18(12-17)26-14-21-23-24-26/h2-3,5-8,11-12,14,19H,4,9-10,13H2,1H3,(H,22,27)
• InChIKey: ZPQQCUSDCWFRNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5981877
• LogD (pH = 7.4): 2.3527431
• Log P: 2.9955273
• 摩尔折射率: 108.225 cm^3
• 极化性: 40.057995 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: -3.74
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5