1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 722160
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O/c1-14-5-4-8-22-19(14)25-9-11-26(12-10-25)20(27)18-13-17(23-24-18)15-6-2-3-7-16(15)21/h2-8,13H,9-12H2,1H3,(H,23,24)
• InChIKey: LCVUPJOMPLWIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.048396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.140371
• LogD (pH = 7.4): 3.1751013
• Log P: 3.2996473
• 摩尔折射率: 103.2217 cm^3
• 极化性: 38.822437 Å^3
• 极化表面积: 65.12 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: 1.49
• LOG S: -3.14
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3