2-(5-methyl-2-oxo-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 465526
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(=O)N(CC1C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H22N6O2/c1-14-12-26(16-8-5-4-7-15(16)11-21)18(27)13-25(14)20(28)19-23-22-17-9-3-2-6-10-24(17)19/h4-5,7-8,14H,2-3,6,9-10,12-13H2,1H3
• InChIKey: INMZFRKVRPTUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(5-methyl-2-oxo-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperazin-1-yl)benzonitrile
• 别名: 2-[5-methyl-2-oxo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.244647
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9101713
• LogD (pH = 7.4): 0.91023916
• Log P: 0.91024005
• 摩尔折射率: 104.6619 cm^3
• 极化性: 38.576527 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 2
• 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: -2.8
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 2