4-methyl-2-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 604540
• 分子式: C19H14N8
• 平均质量: 354.36806
• 单一同位素质量: 354.13414249
• SMILES: c1(c2nc3n(n2)cccn3)n(nc(n1)c1ccccc1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1c1nn2c(n1)nccc2)c1ccccc1
• InChI: InChI=1S/C19H14N8/c1-13-8-10-20-15(12-13)27-18(17-23-19-21-9-5-11-26(19)24-17)22-16(25-27)14-6-3-2-4-7-14/h2-12H,1H3
• InChIKey: HSCYVKTXIUZCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 4-methyl-2-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 2-[1-(4-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.743815
• LogD (pH = 7.4): 4.743993
• Log P: 4.743995
• 摩尔折射率: 145.1261 cm^3
• 极化性: 37.801994 Å^3
• 极化表面积: 86.68 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.32
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 3