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

• ChemBase编号: 659847
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H23FN6O/c1-17-6-7-21(31-17)22-18(16-30(27-22)20-5-2-4-19(24)14-20)15-28-10-12-29(13-11-28)23-25-8-3-9-26-23/h2-9,14,16H,10-13,15H2,1H3
• InChIKey: NPNQJMNCKHHCEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3060458
• LogD (pH = 7.4): 3.7468712
• Log P: 3.929562
• 摩尔折射率: 118.6425 cm^3
• 极化性: 45.593124 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.75
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5