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

• ChemBase编号: 713188
• 分子式: C15H13ClN4O
• 平均质量: 300.74292
• 单一同位素质量: 300.07778874
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(n[nH]c1=O)Cc1cccnc1)C
• InChI: InChI=1S/C15H13ClN4O/c1-10-4-5-12(16)8-13(10)20-14(18-19-15(20)21)7-11-3-2-6-17-9-11/h2-6,8-9H,7H2,1H3,(H,19,21)
• InChIKey: NMXZHWXWSQDIAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0395544
• LogD (pH = 7.4): 3.049975
• Log P: 3.0559096
• 摩尔折射率: 80.2509 cm^3
• 极化性: 30.518818 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: 3.08
• LOG S: -2.72
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3