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

• ChemBase编号: 533872
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cnc(C#N)cc2)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H20N6O2/c1-25-21(29)27(18-7-3-2-4-8-18)19(24-25)16-6-5-11-26(14-16)20(28)15-9-10-17(12-22)23-13-15/h2-4,7-10,13,16H,5-6,11,14H2,1H3
• InChIKey: AJUCFOBDOODZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2933278
• LogD (pH = 7.4): 2.2933283
• Log P: 2.2933283
• 摩尔折射率: 106.4433 cm^3
• 极化性: 40.051334 Å^3
• 极化表面积: 92.9 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: 5
• 质子供体: 0
• Log P: -0.67
• LOG S: -3.04
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 3