4-(4-tert-butylphenyl)-3-(4-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 555461
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n(c(=O)[nH]n1)c1ccc(C(C)(C)C)cc1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n[nH]c(=O)n1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19N5O/c1-10-13(18-9-17-10)14-19-20-15(22)21(14)12-7-5-11(6-8-12)16(2,3)4/h5-9H,1-4H3,(H,17,18)(H,20,22)
• InChIKey: DYDJKSGOPRYADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butylphenyl)-3-(4-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-tert-butylphenyl)-5-(5-methyl-3H-imidazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(4-tert-butylphenyl)-5-(4-methyl-1H-imidazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.191945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6507726
• LogD (pH = 7.4): 2.6474445
• Log P: 2.653908
• 摩尔折射率: 84.6001 cm^3
• 极化性: 31.789719 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.32
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3