3-(4-fluorophenyl)-N-[1-(2-methoxyphenoxy)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 546025
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NC(COc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H20FN3O3/c1-13(12-27-19-6-4-3-5-18(19)26-2)22-20(25)17-11-16(23-24-17)14-7-9-15(21)10-8-14/h3-11,13H,12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: APWLWWYZWPENRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[1-(2-methoxyphenoxy)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[1-(2-methoxyphenoxy)propan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)-1-methylethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.427643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3504074
• LogD (pH = 7.4): 3.3465216
• Log P: 3.3504782
• 摩尔折射率: 100.0128 cm^3
• 极化性: 38.894665 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.91
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7