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

• ChemBase编号: 405582
• 分子式: C23H19N7
• 平均质量: 393.44386
• 单一同位素质量: 393.17019364
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccccc1)c1cnc(n2cnnc2)cc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccc(nc1)n1cnnc1)CCc1ccccc1
• InChI: InChI=1S/C23H19N7/c1-3-7-18(8-4-1)11-13-21-27-23(30(28-21)20-9-5-2-6-10-20)19-12-14-22(24-15-19)29-16-25-26-17-29/h1-10,12,14-17H,11,13H2
• InChIKey: YZISWVSXQGEQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[2-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-[1-phenyl-3-(2-phenylethyl)-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): 4.096076
• LogD (pH = 7.4): 4.0968595
• Log P: 4.0968695
• 摩尔折射率: 138.9639 cm^3
• 极化性: 44.572586 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.7
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6