4-(4-methoxy-2-methylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 371406
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C15H17N5O2/c1-11-10-12(22-2)4-5-13(11)20-14(17-18-15(20)21)6-9-19-8-3-7-16-19/h3-5,7-8,10H,6,9H2,1-2H3,(H,18,21)
• InChIKey: DMIHZKCQXXQODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2-methylphenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-methoxy-2-methylphenyl)-5-[2-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(4-methoxy-2-methylphenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.637104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0168102
• LogD (pH = 7.4): 2.0146527
• Log P: 2.016974
• 摩尔折射率: 92.446 cm^3
• 极化性: 30.654295 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.03
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5