1-cyclopentyl-4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 772980
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: n1(nc(c(c1C)CN1CC(=O)N(CC1)C1CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C21H27FN4O/c1-15-20(16(2)26(23-15)19-9-7-17(22)8-10-19)13-24-11-12-25(21(27)14-24)18-5-3-4-6-18/h7-10,18H,3-6,11-14H2,1-2H3
• InChIKey: ARDOMSFAQYSHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.125566
• LogD (pH = 7.4): 2.7570927
• Log P: 2.7756643
• 摩尔折射率: 105.0644 cm^3
• 极化性: 40.269386 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4