4-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 632498
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H23N5O2/c22-12-15-6-8-17(9-7-15)26-11-10-25(14-19(26)27)21(28)18-13-23-24-20(18)16-4-2-1-3-5-16/h6-9,13,16H,1-5,10-11,14H2,(H,23,24)
• InChIKey: ZXBIFHKKJBOYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.143006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2811067
• LogD (pH = 7.4): 2.281138
• Log P: 2.281217
• 摩尔折射率: 105.6413 cm^3
• 极化性: 39.492184 Å^3
• 极化表面积: 93.09 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: 2.09
• LOG S: -4.0
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3