5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)pentan-1-ol

• ChemBase编号: 757650
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCCCCCO
• Canonical SMILES: OCCCCCNc1nccc(n1)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O/c19-15-4-6-16(7-5-15)24-13-14(12-22-24)17-8-10-21-18(23-17)20-9-2-1-3-11-25/h4-8,10,12-13,25H,1-3,9,11H2,(H,20,21,23)
• InChIKey: WXKRDQUZXKPDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)pentan-1-ol
• IUPAC传统名: 5-({4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)pentan-1-ol
• 别名: 5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)pentan-1-ol

理论计算性质

JChem

• Acid pKa: 15.73539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7923594
• LogD (pH = 7.4): 2.7946553
• Log P: 2.794685
• 摩尔折射率: 96.6077 cm^3
• 极化性: 37.18606 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.42
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 8