5-[4-(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: 666052
• 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)C1CCN(C(=O)c2cnc(C#N)cc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H20N6O2/c1-25-21(29)27(18-5-3-2-4-6-18)19(24-25)15-9-11-26(12-10-15)20(28)16-7-8-17(13-22)23-14-16/h2-8,14-15H,9-12H2,1H3
• InChIKey: ZTPMRHOPDYMDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(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-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(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): 2.1374204
• LogD (pH = 7.4): 2.137421
• Log P: 2.137421
• 摩尔折射率: 106.5973 cm^3
• 极化性: 40.05135 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: -0.72
• LOG S: -2.99
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 3