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

• ChemBase编号: 665473
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-12-3-5-14(6-4-12)9-22-8-7-21(11-16(22)23)10-15-17(18)13(2)19-20-15/h3-6H,7-11H2,1-2H3,(H,19,20)
• InChIKey: MTTWHQMRNYWGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0282426
• LogD (pH = 7.4): 2.0586035
• Log P: 2.059005
• 摩尔折射率: 92.9469 cm^3
• 极化性: 35.2154 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: 2.55
• LOG S: -3.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4