4-{5-methyl-2-oxo-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 540340
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-13(2)24-11-16(9-21-24)19(26)22-12-18(25)23(10-14(22)3)17-6-4-15(8-20)5-7-17/h4-7,9,11,13-14H,10,12H2,1-3H3
• InChIKey: CHCSJIUUMBMTKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278238
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3499669
• LogD (pH = 7.4): 1.3499786
• Log P: 1.3499788
• 摩尔折射率: 108.6498 cm^3
• 极化性: 36.540264 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: 0.79
• LOG S: -2.7
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 3