3-(1-ethyl-1H-pyrazol-4-yl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 779834
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)CCc1ccccc1
• Canonical SMILES: CCn1ncc(c1)c1n[nH]c(=O)n1CCc1ccccc1
• InChI: InChI=1S/C15H17N5O/c1-2-19-11-13(10-16-19)14-17-18-15(21)20(14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,18,21)
• InChIKey: XYDDUDOOTWFMJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.788351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3157504
• LogD (pH = 7.4): 2.3141553
• Log P: 2.3157945
• 摩尔折射率: 91.7524 cm^3
• 极化性: 30.036673 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.5
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5