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

• ChemBase编号: 716918
• 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)CC1CCN(c2nccc(C#N)c2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H20N6O/c21-14-16-6-9-22-18(13-16)25-10-7-15(8-11-25)12-19-23-24-20(27)26(19)17-4-2-1-3-5-17/h1-6,9,13,15H,7-8,10-12H2,(H,24,27)
• InChIKey: AJUJVDQNRRDNOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1207824
• LogD (pH = 7.4): 3.1186996
• Log P: 3.1210048
• 摩尔折射率: 102.518 cm^3
• 极化性: 38.329735 Å^3
• 极化表面积: 84.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.08
• 极化表面积: 90.6 Å^2
• 可自由旋转的化学键: 4