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

• ChemBase编号: 778612
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(=O)[nH]nc1C1CCN(CC1)C
• InChI: InChI=1S/C16H22N4O/c1-3-12-6-4-5-7-14(12)20-15(17-18-16(20)21)13-8-10-19(2)11-9-13/h4-7,13H,3,8-11H2,1-2H3,(H,18,21)
• InChIKey: RWHBIBTXYCLPTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.752837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29985306
• LogD (pH = 7.4): 1.3812767
• Log P: 2.4472578
• 摩尔折射率: 83.2084 cm^3
• 极化性: 31.788572 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.68
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3