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

• ChemBase编号: 707946
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(n(c(=O)[nH]n1)Cc1cc(ccc1)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1cccc(c1)Cn1c(=O)[nH]nc1c1[nH]cnc1C
• InChI: InChI=1S/C14H15N5O/c1-9-4-3-5-11(6-9)7-19-13(17-18-14(19)20)12-10(2)15-8-16-12/h3-6,8H,7H2,1-2H3,(H,15,16)(H,18,20)
• InChIKey: TUGDTLUUZMSJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-imidazol-5-yl)-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(5-methyl-3H-imidazol-4-yl)-4-[(3-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3-methylbenzyl)-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: 10.038079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6840186
• LogD (pH = 7.4): 1.6878061
• Log P: 1.6887878
• 摩尔折射率: 75.8104 cm^3
• 极化性: 28.132336 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: 2.15
• LOG S: -3.0
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3