4-{5-methyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 732499
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(C(=O)Cn2nccc2C)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cn1nccc1C
• InChI: InChI=1S/C18H19N5O2/c1-13-7-8-20-23(13)12-18(25)21-11-17(24)22(10-14(21)2)16-5-3-15(9-19)4-6-16/h3-8,14H,10-12H2,1-2H3
• InChIKey: MZRQAIFGVOPFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{5-methyl-4-[2-(5-methylpyrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{5-methyl-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.2874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59623486
• LogD (pH = 7.4): 0.5965535
• Log P: 0.59655756
• 摩尔折射率: 103.4605 cm^3
• 极化性: 34.912003 Å^3
• 极化表面积: 82.23 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: 0
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3