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

• ChemBase编号: 340607
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cnc(C#N)cc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H20N6O2/c22-13-17-7-6-16(14-23-17)20(28)26-10-8-15(9-11-26)12-19-24-25-21(29)27(19)18-4-2-1-3-5-18/h1-7,14-15H,8-12H2,(H,25,29)
• InChIKey: ARJSTWGGJHNMJP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.1023166
• LogD (pH = 7.4): 2.1000433
• Log P: 2.1023462
• 摩尔折射率: 106.2757 cm^3
• 极化性: 40.05141 Å^3
• 极化表面积: 101.69 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.43
• 极化表面积: 107.67 Å^2
• 可自由旋转的化学键: 4