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

• ChemBase编号: 439116
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C19H22F2N4O/c20-14-5-6-16(17(21)9-14)19-13(10-22-23-19)11-24-7-8-25(18(26)12-24)15-3-1-2-4-15/h5-6,9-10,15H,1-4,7-8,11-12H2,(H,22,23)
• InChIKey: MUEQMGVVBOGCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4338078
• LogD (pH = 7.4): 2.8305254
• Log P: 2.8388758
• 摩尔折射率: 95.6295 cm^3
• 极化性: 37.106953 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: 3.7
• LOG S: -3.61
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4