4-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 569809
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H23N5O2/c1-14(2)10-16-11-18(23(3)22-16)20(27)24-8-9-25(19(26)13-24)17-6-4-15(12-21)5-7-17/h4-7,11,14H,8-10,13H2,1-3H3
• InChIKey: PHXBHXHQQVARDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.288396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6434324
• LogD (pH = 7.4): 1.6435146
• Log P: 1.6435157
• 摩尔折射率: 113.3091 cm^3
• 极化性: 38.29965 Å^3
• 极化表面积: 82.23 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: 0.67
• LOG S: -2.7
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 4