5-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 412507
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c1(nc(nn1CC)c1ccncc1)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1CC)c1ccncc1)C
• InChI: InChI=1S/C15H14N6/c1-3-21-15(13-8-11(9-16)10-20(13)2)18-14(19-21)12-4-6-17-7-5-12/h4-8,10H,3H2,1-2H3
• InChIKey: LVGQWFUEEVFROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[2-ethyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-(1-ethyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1834629
• LogD (pH = 7.4): 2.1845703
• Log P: 2.1845844
• 摩尔折射率: 112.4945 cm^3
• 极化性: 30.804308 Å^3
• 极化表面积: 72.32 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.8
• 极化表面积: 72.32 Å^2
• 可自由旋转的化学键: 3