3-{[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine

• ChemBase编号: 746328
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: n1(c(nnc1)Cc1cnccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1Cc1cccnc1
• InChI: InChI=1S/C15H14N4/c1-12-4-2-6-14(8-12)19-11-17-18-15(19)9-13-5-3-7-16-10-13/h2-8,10-11H,9H2,1H3
• InChIKey: SGPVESORMPKZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 3-{[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8729486
• LogD (pH = 7.4): 2.0266323
• Log P: 2.029112
• 摩尔折射率: 86.2695 cm^3
• 极化性: 28.771244 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.71
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3