4-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 444753
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C19H21N5O2/c1-3-8-24-14(2)17(12-21-24)19(26)22-9-10-23(18(25)13-22)16-6-4-15(11-20)5-7-16/h4-7,12H,3,8-10,13H2,1-2H3
• InChIKey: HUXSMCCATNXBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2388687
• LogD (pH = 7.4): 1.2389119
• Log P: 1.2389125
• 摩尔折射率: 109.4859 cm^3
• 极化性: 36.46394 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: 0.94
• LOG S: -2.83
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 4