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

• ChemBase编号: 357620
• 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(cc(n3nccc3)cc2)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H21N5O/c1-17-13-21(27-10-2-9-24-27)8-5-19(17)15-25-11-12-26(22(28)16-25)20-6-3-18(14-23)4-7-20/h2-10,13H,11-12,15-16H2,1H3
• InChIKey: BRLJGPHSUTZRIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.530943
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1034276
• LogD (pH = 7.4): 2.9409044
• Log P: 2.974805
• 摩尔折射率: 109.234 cm^3
• 极化性: 41.799576 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: 2.87
• LOG S: -4.62
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4