2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 419971
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H21N5O/c1-25-14-19(22(24-25)17-7-3-2-4-8-17)15-26-11-12-27(21(28)16-26)20-10-6-5-9-18(20)13-23/h2-10,14H,11-12,15-16H2,1H3
• InChIKey: BWCVMBNTBGLEAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.500303
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3672233
• LogD (pH = 7.4): 2.825982
• Log P: 2.836501
• 摩尔折射率: 119.4987 cm^3
• 极化性: 42.490204 Å^3
• 极化表面积: 65.16 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.98
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4