3-{4-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 772271
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC(=O)N(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-11-14(17(25)20-19-11)8-15(23)21-5-6-22(16(24)10-21)13-4-2-3-12(7-13)9-18/h2-4,7H,5-6,8,10H2,1H3,(H2,19,20,25)
• InChIKey: XYVLMLISEPGEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 3-{4-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 3-{4-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 7.918529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.985102
• LogD (pH = 7.4): -1.0907098
• Log P: -0.98354733
• 摩尔折射率: 100.9302 cm^3
• 极化性: 33.69069 Å^3
• 极化表面积: 105.54 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: 2
• Log P: 0.85
• LOG S: -2.67
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 3