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

• ChemBase编号: 559307
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(C(=O)N(Cc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-12-4-6-15(7-5-12)10-23-9-8-22(14(3)18(23)24)11-16-17(19)13(2)20-21-16/h4-7,14H,8-11H2,1-3H3,(H,20,21)
• InChIKey: TWLZLNCNCHMBRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.742855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5752609
• LogD (pH = 7.4): 2.6270669
• Log P: 2.6277692
• 摩尔折射率: 97.4408 cm^3
• 极化性: 37.054016 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4