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

• ChemBase编号: 715252
• 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)CCc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C16H16N4O/c21-16-19-18-15(11-14-7-4-9-17-12-14)20(16)10-8-13-5-2-1-3-6-13/h1-7,9,12H,8,10-11H2,(H,19,21)
• InChIKey: ZBHROBOMCKPGCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2773137
• LogD (pH = 7.4): 2.291808
• Log P: 2.2936194
• 摩尔折射率: 79.9949 cm^3
• 极化性: 30.569881 Å^3
• 极化表面积: 57.59 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: 2.22
• LOG S: -1.84
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5