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

• ChemBase编号: 795402
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nccc(C#N)c2)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-24-20(27)26(17-7-3-2-4-8-17)19(23-24)16-6-5-11-25(14-16)18-12-15(13-21)9-10-22-18/h2-4,7-10,12,16H,5-6,11,14H2,1H3
• InChIKey: HRQUXBRKQOJELR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3117964
• LogD (pH = 7.4): 3.3119845
• Log P: 3.311987
• 摩尔折射率: 102.6856 cm^3
• 极化性: 38.32964 Å^3
• 极化表面积: 75.83 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: 0.58
• LOG S: -2.59
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 3