5-fluoro-4-methoxy-2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrimidine

• ChemBase编号: 563445
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: n1c(ncc(c1OC)F)c1cc(c2n(ncc2)C)ccc1
• Canonical SMILES: COc1nc(ncc1F)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C15H13FN4O/c1-20-13(6-7-18-20)10-4-3-5-11(8-10)14-17-9-12(16)15(19-14)21-2/h3-9H,1-2H3
• InChIKey: OUYFFCNKJDCKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-methoxy-2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrimidine
• IUPAC传统名: 5-fluoro-4-methoxy-2-[3-(2-methylpyrazol-3-yl)phenyl]pyrimidine
• 别名: 5-fluoro-4-methoxy-2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8504667
• LogD (pH = 7.4): 2.8506305
• Log P: 2.8506327
• 摩尔折射率: 99.0436 cm^3
• 极化性: 30.492155 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.06
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3