2-{4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 443234
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c(c2C)C)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-11-25(18-7-5-4-6-16(18)10-21)20(27)12-24(13)19(26)9-8-17-14(2)15(3)22-23-17/h4-7,13H,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: YDVXCRAHLQKHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1344185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4643135
• LogD (pH = 7.4): 1.4645494
• Log P: 1.4645525
• 摩尔折射率: 102.6859 cm^3
• 极化性: 38.5108 Å^3
• 极化表面积: 93.09 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: 1
• Log P: 1.82
• LOG S: -3.68
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4