4-(2-ethylphenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 515780
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(=O)[nH]nc1c1ccn(n1)C
• InChI: InChI=1S/C14H15N5O/c1-3-10-6-4-5-7-12(10)19-13(15-16-14(19)20)11-8-9-18(2)17-11/h4-9H,3H2,1-2H3,(H,16,20)
• InChIKey: HXSDQKFBJRHJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylphenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-ethylphenyl)-5-(1-methylpyrazol-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-ethylphenyl)-5-(1-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.71

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.1851015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9475646
• LogD (pH = 7.4): 2.9411206
• Log P: 2.947651
• 摩尔折射率: 86.684 cm^3
• 极化性: 28.108809 Å^3
• 极化表面积: 62.52 Å^2