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

• ChemBase编号: 829983
• 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)c1ncccc1)c1c(c2ncn[nH]2)cccc1
• Canonical SMILES: c1ccc(cc1)CCc1nn(c(n1)c1ccccc1c1ncn[nH]1)c1ccccn1
• InChI: InChI=1S/C23H19N7/c1-2-8-17(9-3-1)13-14-20-27-23(30(29-20)21-12-6-7-15-24-21)19-11-5-4-10-18(19)22-25-16-26-28-22/h1-12,15-16H,13-14H2,(H,25,26,28)
• InChIKey: YBAHLUDJLAOIQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.157647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.138433
• LogD (pH = 7.4): 5.071692
• Log P: 5.1395016
• 摩尔折射率: 138.7624 cm^3
• 极化性: 44.567608 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.98
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6