N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 543350
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: n1(ncc(c1)C(NC(=O)c1c(nc(nc1)C)O)C)c1c(F)cccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(c1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C17H16FN5O2/c1-10(21-16(24)13-8-19-11(2)22-17(13)25)12-7-20-23(9-12)15-6-4-3-5-14(15)18/h3-10H,1-2H3,(H,21,24)(H,19,22,25)
• InChIKey: ODJCXDLTTRTULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.941333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.842482
• LogD (pH = 7.4): 2.842394
• Log P: 2.8425157
• 摩尔折射率: 91.2257 cm^3
• 极化性: 33.816143 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4