4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 656215
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(C(=O)N(CC1)C)C
• Canonical SMILES: CC1N(CCN(C1=O)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O/c1-11-16(22)20(2)7-8-21(11)10-13-9-18-19-15(13)12-3-5-14(17)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: RLIDDVFJLPMBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9248512
• LogD (pH = 7.4): 1.865139
• Log P: 1.9102364
• 摩尔折射率: 83.4938 cm^3
• 极化性: 32.62434 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.69
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3