5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 710424
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c2n(ncn2)C2CCCCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C15H17N5O/c1-10-13(7-11(8-16)15(21)19-10)14-17-9-18-20(14)12-5-3-2-4-6-12/h7,9,12H,2-6H2,1H3,(H,19,21)
• InChIKey: QARXARXINSDIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(2-cyclohexyl-1,2,4-triazol-3-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Log P: 1.4648477
• 摩尔折射率: 91.8639 cm^3
• 极化性: 29.32 Å^3
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.4297132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4603528
• LogD (pH = 7.4): 1.222371

Provided by Chembridge

• Log P: 1.25
• LOG S: -2.6
• 极化表面积: 87.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1