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

• ChemBase编号: 820858
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CN(C(C1)C)Cc1n[nH]c(c1)CC(C)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CC(=O)N(CC1C)c1cccc(c1)C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)8-17-10-18(22-21-17)12-23-13-20(25)24(11-16(23)4)19-7-5-6-15(3)9-19/h5-7,9-10,14,16H,8,11-13H2,1-4H3,(H,21,22)
• InChIKey: UPGGDVQRFBIJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1880143
• LogD (pH = 7.4): 3.2873669
• Log P: 3.2887926
• 摩尔折射率: 101.558 cm^3
• 极化性: 38.8254 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: 3.55
• LOG S: -4.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5