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

• ChemBase编号: 612767
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2c(C#N)cccc2)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c22-13-15-7-4-5-11-18(15)20(27)25-12-6-8-16(14-25)19-23-24-21(28)26(19)17-9-2-1-3-10-17/h1-5,7,9-11,16H,6,8,12,14H2,(H,24,28)
• InChIKey: CWYQZFZGZYDXJJ-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)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
• 别名: 2-{[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.253833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9014034
• LogD (pH = 7.4): 2.8958929
• Log P: 2.9014742
• 摩尔折射率: 104.0755 cm^3
• 极化性: 39.086605 Å^3
• 极化表面积: 88.8 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: -0.06
• LOG S: -3.45
• 极化表面积: 94.78 Å^2
• 可自由旋转的化学键: 3