5-fluoro-2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 740908
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(N2CCN(Cc3oc(c4n[nH]cc4)cc3)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C16H17FN6O/c17-12-9-18-16(19-10-12)23-7-5-22(6-8-23)11-13-1-2-15(24-13)14-3-4-20-21-14/h1-4,9-10H,5-8,11H2,(H,20,21)
• InChIKey: INGOLIFRUNRLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-fluoro-2-(4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.207279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2761831
• LogD (pH = 7.4): 1.6965212
• Log P: 1.8683674
• 摩尔折射率: 88.696 cm^3
• 极化性: 33.58966 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.75
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4