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

• ChemBase编号: 674622
• 分子式: C14H10Cl2N4O
• 平均质量: 321.1614
• 单一同位素质量: 320.02316632
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C14H10Cl2N4O/c15-10-3-4-12(11(16)7-10)20-13(18-19-14(20)21)6-9-2-1-5-17-8-9/h1-5,7-8H,6H2,(H,19,21)
• InChIKey: BEPRHBMNVDZFDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.239279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.130177
• LogD (pH = 7.4): 3.1405525
• Log P: 3.1465328
• 摩尔折射率: 80.0145 cm^3
• 极化性: 30.694595 Å^3
• 极化表面积: 57.59 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: 3.29
• LOG S: -3.05
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3