4-[1-(2-phenylethyl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 583065
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CCc1ccccc1)Cn1nnnc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C19H18N8O/c20-18(28)15-6-8-16(9-7-15)19-22-17(12-26-13-21-24-25-26)27(23-19)11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H2,20,28)
• InChIKey: FZFFEPPIFHYYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-(2-phenylethyl)-5-(1,2,3,4-tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[1-(2-phenylethyl)-5-(1H-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.910013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0122104
• LogD (pH = 7.4): 2.0122266
• Log P: 2.0122268
• 摩尔折射率: 139.4088 cm^3
• 极化性: 38.912537 Å^3
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 7