4-(5-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 398194
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)Cc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1Cc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H17N7/c1-12-4-3-5-15(10-12)25-17(20-13(2)24-25)11-16-21-18(23-22-16)14-6-8-19-9-7-14/h3-10H,11H2,1-2H3,(H,21,22,23)
• InChIKey: VNQXXTXHPBIRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 4-(5-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 8.348178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.534044
• LogD (pH = 7.4): 3.490926
• Log P: 3.5359366
• 摩尔折射率: 108.0149 cm^3
• 极化性: 36.709892 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.85
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4