2-[1-(3-methylphenyl)-5-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 682248
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: n1(c(nc(n1)CC(=O)N)Cc1ccc(n2nnnc2)cc1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1ccc(cc1)n1cnnn1)c1cccc(c1)C
• InChI: InChI=1S/C19H18N8O/c1-13-3-2-4-16(9-13)27-19(22-18(23-27)11-17(20)28)10-14-5-7-15(8-6-14)26-12-21-24-25-26/h2-9,12H,10-11H2,1H3,(H2,20,28)
• InChIKey: DBAQCACOLRFFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylphenyl)-5-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylphenyl)-5-{[4-(1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(3-methylphenyl)-5-[4-(1H-tetrazol-1-yl)benzyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.046638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.356423
• LogD (pH = 7.4): 2.3564718
• Log P: 2.3564725
• 摩尔折射率: 107.5232 cm^3
• 极化性: 39.85944 Å^3
• 极化表面积: 117.4 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 6