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

• ChemBase编号: 669632
• 分子式: C16H18ClFN4O
• 平均质量: 336.7917232
• 单一同位素质量: 336.11531712
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H18ClFN4O/c1-11-16(17)14(20-19-11)9-21-6-7-22(15(23)10-21)8-12-4-2-3-5-13(12)18/h2-5H,6-10H2,1H3,(H,19,20)
• InChIKey: MFDQXMQGGOIJAL-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-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1-(2-fluorobenzyl)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): 1.6667619
• LogD (pH = 7.4): 1.6880076
• Log P: 1.6882855
• 摩尔折射率: 88.1221 cm^3
• 极化性: 33.1647 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: 2.14
• LOG S: -3.48
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4