2-(2-oxo-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 689981
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N1(C(=O)CN(Cc2c(Cn3nccc3)cccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H21N5O/c23-14-18-6-3-4-9-21(18)27-13-12-25(17-22(27)28)15-19-7-1-2-8-20(19)16-26-11-5-10-24-26/h1-11H,12-13,15-17H2
• InChIKey: OXAHWPWONUGKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(2-oxo-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)benzonitrile
• 别名: 2-{2-oxo-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.50036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.040743
• LogD (pH = 7.4): 2.5167205
• Log P: 2.5278983
• 摩尔折射率: 119.3471 cm^3
• 极化性: 41.115204 Å^3
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.87
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 5