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

• ChemBase编号: 825363
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)CN(Cc2oc(c3n[nH]cc3)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H22N4O2/c1-14-9-15(2)11-16(10-14)24-8-7-23(13-20(24)25)12-17-3-4-19(26-17)18-5-6-21-22-18/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,21,22)
• InChIKey: YZXGCEDFRDVVKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3318112
• LogD (pH = 7.4): 2.8508596
• Log P: 2.8638191
• 摩尔折射率: 100.9119 cm^3
• 极化性: 39.288544 Å^3
• 极化表面积: 65.37 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: 2.86
• LOG S: -4.2
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4