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

• ChemBase编号: 762161
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(nnn(c1)Cc1c(n2ncnc2)cccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)Cc1ccccc1n1cncn1
• InChI: InChI=1S/C18H17N7/c1-2-14-7-8-16(20-9-14)17-11-24(23-22-17)10-15-5-3-4-6-18(15)25-13-19-12-21-25/h3-9,11-13H,2,10H2,1H3
• InChIKey: RPYYSRGANOARBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(1-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 5-ethyl-2-(1-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3-triazol-4-yl)pyridine
• 别名: 5-ethyl-2-{1-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-1,2,3-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): 3.3031323
• LogD (pH = 7.4): 3.303244
• Log P: 3.3032455
• 摩尔折射率: 107.3443 cm^3
• 极化性: 37.48947 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.24
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5