4-(4-ethylphenyl)-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 367537
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-2-12-5-7-14(8-6-12)20-15(18-19-16(20)21)10-13-4-3-9-17-11-13/h3-9,11H,2,10H2,1H3,(H,19,21)
• InChIKey: KLAJUQDMBVIHGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8800783
• LogD (pH = 7.4): 2.8905118
• Log P: 2.8964336
• 摩尔折射率: 80.0471 cm^3
• 极化性: 30.474926 Å^3
• 极化表面积: 57.59 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.42
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4