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

• ChemBase编号: 619068
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCc1ccccc1F
• InChI: InChI=1S/C18H16FN3O2/c19-14-7-3-1-5-12(14)9-10-20-18(24)16-11-15(21-22-16)13-6-2-4-8-17(13)23/h1-8,11,23H,9-10H2,(H,20,24)(H,21,22)
• InChIKey: DHUKJQGAOTUDQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816528
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1568775
• LogD (pH = 7.4): 3.1409204
• Log P: 3.157094
• 摩尔折射率: 89.9271 cm^3
• 极化性: 34.459663 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.16
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5