6-methyl-2-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 653921
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(C#N)ccc(n2)C)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-14-7-8-16(13-21)18(22-14)25-11-9-15(10-12-25)19-23-24-20(27)26(19)17-5-3-2-4-6-17/h2-8,15H,9-12H2,1H3,(H,24,27)
• InChIKey: URYJIRYHHLRBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0588663
• LogD (pH = 7.4): 3.0613668
• Log P: 3.0637736
• 摩尔折射率: 102.5344 cm^3
• 极化性: 38.255844 Å^3
• 极化表面积: 84.62 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: 1
• Log P: 1.53
• LOG S: -3.4
• 极化表面积: 90.6 Å^2
• 可自由旋转的化学键: 3