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

• ChemBase编号: 359193
• 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)c1c(CC)cccc1
• Canonical SMILES: CCn1ncc(c1)c1n[nH]c(=O)n1c1ccccc1CC
• InChI: InChI=1S/C15H17N5O/c1-3-11-7-5-6-8-13(11)20-14(17-18-15(20)21)12-9-16-19(4-2)10-12/h5-10H,3-4H2,1-2H3,(H,18,21)
• InChIKey: YLWJRMSEKXKSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9185133
• LogD (pH = 7.4): 2.9128315
• Log P: 2.9186087
• 摩尔折射率: 91.8046 cm^3
• 极化性: 29.942747 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 3.3
• LOG S: -4.08
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4