N-[2-(2-fluorophenoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 440130
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C18H16FN3O3/c19-14-3-1-2-4-17(14)25-10-9-20-18(24)16-11-15(21-22-16)12-5-7-13(23)8-6-12/h1-8,11,23H,9-10H2,(H,20,24)(H,21,22)
• InChIKey: PMAQCNCZMIBROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149098
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7878907
• LogD (pH = 7.4): 2.780428
• Log P: 2.7880092
• 摩尔折射率: 91.1117 cm^3
• 极化性: 35.1464 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.37
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6