1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 521888
• 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(Cc2cnccc2)CC1
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H20FN5O/c21-17-6-2-1-5-16(17)18-12-19(24-23-18)20(27)26-10-8-25(9-11-26)14-15-4-3-7-22-13-15/h1-7,12-13H,8-11,14H2,(H,23,24)
• InChIKey: FKXGCYPMOYSEOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.263094
• LogD (pH = 7.4): 1.9902436
• Log P: 2.0251212
• 摩尔折射率: 101.9811 cm^3
• 极化性: 39.2789 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4