4-{2-oxo-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 620414
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(=O)N(CC1)c1ccc(C#N)cc1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-18(15(2)23(3)22-14)8-9-19(26)24-10-11-25(20(27)13-24)17-6-4-16(12-21)5-7-17/h4-7H,8-11,13H2,1-3H3
• InChIKey: NEYDHPNNGPZOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{2-oxo-4-[3-(trimethylpyrazol-4-yl)propanoyl]piperazin-1-yl}benzonitrile
• 别名: 4-{2-oxo-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.301007
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91316617
• LogD (pH = 7.4): 0.91565454
• Log P: 0.91568637
• 摩尔折射率: 113.4572 cm^3
• 极化性: 38.426556 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: 1.43
• LOG S: -3.35
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 4