5-(2-chloro-6-methoxyphenyl)-4-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 622986
• 分子式: C15H13ClN4O
• 平均质量: 300.74292
• 单一同位素质量: 300.07778874
• SMILES: n1(c2ncc(c3c(Cl)cccc3OC)c(c2)C)cnnc1
• Canonical SMILES: COc1cccc(c1c1cnc(cc1C)n1cnnc1)Cl
• InChI: InChI=1S/C15H13ClN4O/c1-10-6-14(20-8-18-19-9-20)17-7-11(10)15-12(16)4-3-5-13(15)21-2/h3-9H,1-2H3
• InChIKey: SLXVYIQIRXTLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-methoxyphenyl)-4-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(2-chloro-6-methoxyphenyl)-4-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(2-chloro-6-methoxyphenyl)-4-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7418973
• LogD (pH = 7.4): 2.7595341
• Log P: 2.759764
• 摩尔折射率: 93.8246 cm^3
• 极化性: 32.065086 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.64
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3