4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 818023
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C16H17FN4O2/c1-10-15(22)20(2)6-7-21(10)16(23)13-9-18-19-14(13)11-4-3-5-12(17)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,18,19)
• InChIKey: BWBMZABPKPQRGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.47881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2668048
• LogD (pH = 7.4): 1.2664723
• Log P: 1.266832
• 摩尔折射率: 83.8229 cm^3
• 极化性: 32.13751 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2