1-[(3,5-dimethylphenyl)methyl]-4-[4-(1H-pyrazol-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 564240
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CN(C(=O)CCCn2nccc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c1-16-11-17(2)13-18(12-16)14-22-9-10-23(15-20(22)26)19(25)5-3-7-24-8-4-6-21-24/h4,6,8,11-13H,3,5,7,9-10,14-15H2,1-2H3
• InChIKey: WGIUIIJHEZKHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[4-(1H-pyrazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[4-(pyrazol-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7432202
• LogD (pH = 7.4): 1.7433547
• Log P: 1.7433565
• 摩尔折射率: 112.5422 cm^3
• 极化性: 38.521103 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6