4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 489425
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nc(nn1C(C)(C)C)c1ccc(C(=O)N)cc1)c1n[nH]nc1C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)c1n[nH]nc1C)C(C)(C)C
• InChI: InChI=1S/C16H19N7O/c1-9-12(20-22-19-9)15-18-14(21-23(15)16(2,3)4)11-7-5-10(6-8-11)13(17)24/h5-8H,1-4H3,(H2,17,24)(H,19,20,22)
• InChIKey: AKJYMWKSZYRJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-[1-tert-butyl-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1H-1,2,4-triazol-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.822554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9509277
• LogD (pH = 7.4): 1.9493576
• Log P: 1.9509499
• 摩尔折射率: 124.3677 cm^3
• 极化性: 34.62178 Å^3
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.41
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 4