1-[(4-methylphenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 443685
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: N1(C(=O)CN(Cc2sc(c3n[nH]cc3)cc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C20H22N4OS/c1-15-2-4-16(5-3-15)12-24-11-10-23(14-20(24)25)13-17-6-7-19(26-17)18-8-9-21-22-18/h2-9H,10-14H2,1H3,(H,21,22)
• InChIKey: YQTJNOXNXOJLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.381205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5299397
• LogD (pH = 7.4): 3.3168674
• Log P: 3.3462522
• 摩尔折射率: 105.1113 cm^3
• 极化性: 41.16873 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5