N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 461225
• 分子式: C20H15FN6O2
• 平均质量: 390.3705032
• 单一同位素质量: 390.12405197
• SMILES: n1c(c(C(=O)NCc2cn(nc2)c2cc(F)ccc2)cnc1c1ccncc1)O
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC(=O)c1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C20H15FN6O2/c21-15-2-1-3-16(8-15)27-12-13(10-25-27)9-24-19(28)17-11-23-18(26-20(17)29)14-4-6-22-7-5-14/h1-8,10-12H,9H2,(H,24,28)(H,23,26,29)
• InChIKey: SLPVPICJJHSJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxy-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.77572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0398865
• LogD (pH = 7.4): 3.0413945
• Log P: 3.0415936
• 摩尔折射率: 115.4367 cm^3
• 极化性: 39.553802 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 2.07
• LOG S: -3.81
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5