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

• ChemBase编号: 427995
• 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)c1ccc(Cn2nnnc2)cc1)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(cc1)Cn1cnnn1)c1ccccc1C
• InChI: InChI=1S/C19H18N8O/c1-13-4-2-3-5-16(13)27-19(22-18(23-27)10-17(20)28)15-8-6-14(7-9-15)11-26-12-21-24-25-26/h2-9,12H,10-11H2,1H3,(H2,20,28)
• InChIKey: NYVPWFANBPBGMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.03489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4679482
• LogD (pH = 7.4): 2.4679594
• Log P: 2.4679596
• 摩尔折射率: 128.6165 cm^3
• 极化性: 39.860077 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: 2.31
• LOG S: -3.9
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 6