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

• ChemBase编号: 359898
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CCc1nn(c(c1CN1CCNC(=O)C1c1cccc(c1)F)Cl)C
• InChI: InChI=1S/C17H20ClFN4O/c1-3-14-13(16(18)22(2)21-14)10-23-8-7-20-17(24)15(23)11-5-4-6-12(19)9-11/h4-6,9,15H,3,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: RBYMAESMGJPQSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.586039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2657492
• LogD (pH = 7.4): 2.2953908
• Log P: 2.295787
• 摩尔折射率: 102.9372 cm^3
• 极化性: 34.917564 Å^3
• 极化表面积: 50.16 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: 1.37
• LOG S: -2.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4