N-[phenyl(pyridin-4-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 405618
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(nnnc1)c1ccc(CC(=O)NC(c2ccncc2)c2ccccc2)cc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H18N6O/c28-20(14-16-6-8-19(9-7-16)27-15-23-25-26-27)24-21(17-4-2-1-3-5-17)18-10-12-22-13-11-18/h1-13,15,21H,14H2,(H,24,28)
• InChIKey: FBERUMCNCJYCRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.801457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2499082
• LogD (pH = 7.4): 2.3546286
• Log P: 2.3561928
• 摩尔折射率: 107.7579 cm^3
• 极化性: 40.670567 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.89
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6