4-[1-(2,3-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 819679
• 分子式: C23H19N7
• 平均质量: 393.44386
• 单一同位素质量: 393.17019364
• SMILES: n1(c(nc(n1)c1ccccc1)c1cc(n2cnnc2)ncc1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1nc(nc1c1ccnc(c1)n1cnnc1)c1ccccc1
• InChI: InChI=1S/C23H19N7/c1-16-7-6-10-20(17(16)2)30-23(27-22(28-30)18-8-4-3-5-9-18)19-11-12-24-21(13-19)29-14-25-26-15-29/h3-15H,1-2H3
• InChIKey: YHLNLVHKNCDVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-[2-(2,3-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-[1-(2,3-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7128196
• LogD (pH = 7.4): 4.713458
• Log P: 4.713466
• 摩尔折射率: 150.5101 cm^3
• 极化性: 45.27334 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 3.94
• LOG S: -5.44
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4