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

• ChemBase编号: 725895
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nccc(C#N)c2)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H18N6O/c20-12-14-8-9-21-17(11-14)24-10-4-5-15(13-24)18-22-23-19(26)25(18)16-6-2-1-3-7-16/h1-3,6-9,11,15H,4-5,10,13H2,(H,23,26)
• InChIKey: QBNUQBOBLVENJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0880907
• LogD (pH = 7.4): 3.08595
• Log P: 3.088311
• 摩尔折射率: 97.7889 cm^3
• 极化性: 36.49084 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: 0.82
• LOG S: -2.69
• 极化表面积: 90.6 Å^2
• 可自由旋转的化学键: 3