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

• ChemBase编号: 456166
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1(C(=O)CN(Cc2[nH]nc(c2)CC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-2-15-9-16(20-19-15)11-21-7-8-22(17(23)12-21)10-13-3-5-14(18)6-4-13/h3-6,9H,2,7-8,10-12H2,1H3,(H,19,20)
• InChIKey: JVFYRBSBASFOEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6413358
• LogD (pH = 7.4): 1.7826428
• Log P: 1.7847767
• 摩尔折射率: 87.9442 cm^3
• 极化性: 33.051685 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: 1.73
• LOG S: -2.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5