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

• ChemBase编号: 316766
• 分子式: C13H12ClN5O
• 平均质量: 289.72028
• 单一同位素质量: 289.07303771
• SMILES: c1(n(c(=O)[nH]n1)c1cc(ccc1C)Cl)c1c(nc[nH]1)C
• Canonical SMILES: Clc1ccc(c(c1)n1c(=O)[nH]nc1c1[nH]cnc1C)C
• InChI: InChI=1S/C13H12ClN5O/c1-7-3-4-9(14)5-10(7)19-12(17-18-13(19)20)11-8(2)15-6-16-11/h3-6H,1-2H3,(H,15,16)(H,18,20)
• InChIKey: QVNKOZKHYNZKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylphenyl)-3-(4-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-chloro-2-methylphenyl)-5-(5-methyl-3H-imidazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-chloro-2-methylphenyl)-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: 9.190997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2231848
• LogD (pH = 7.4): 2.2198403
• Log P: 2.226318
• 摩尔折射率: 75.7802 cm^3
• 极化性: 28.18938 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.74
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 2