5-(2-fluorophenoxymethyl)-N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 773205
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H17FN4O3/c19-14-5-1-2-6-17(14)26-11-13-8-15(23-22-13)18(25)21-16(10-24)12-4-3-7-20-9-12/h1-9,16,24H,10-11H2,(H,21,25)(H,22,23)
• InChIKey: CEGQMNVPLNDKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.102266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1767849
• LogD (pH = 7.4): 1.234336
• Log P: 1.2435671
• 摩尔折射率: 92.9364 cm^3
• 极化性: 34.81927 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -1.88
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7