5-methyl-1-(4-methylphenyl)-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 481824
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ccc(Cn2nccc2)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C23H26N4O/c1-18-4-10-22(11-5-18)27-14-19(2)25(17-23(27)28)15-20-6-8-21(9-7-20)16-26-13-3-12-24-26/h3-13,19H,14-17H2,1-2H3
• InChIKey: LGNQISCSRMYWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.526543
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6318338
• LogD (pH = 7.4): 3.5583827
• Log P: 3.6017985
• 摩尔折射率: 123.0855 cm^3
• 极化性: 42.901176 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.14
• LOG S: -4.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5