N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 616978
• 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)c1cc(OC)ccc1)C(=O)N(Cc1ccc(F)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O3/c1-27-17-4-2-3-15(11-17)18-12-19(23-22-18)20(26)24(9-10-25)13-14-5-7-16(21)8-6-14/h2-8,11-12,25H,9-10,13H2,1H3,(H,22,23)
• InChIKey: ICMPHCKXOCIDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.324673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5478208
• LogD (pH = 7.4): 2.542892
• Log P: 2.547901
• 摩尔折射率: 100.8434 cm^3
• 极化性: 38.835426 Å^3
• 极化表面积: 78.45 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: 1.35
• LOG S: -3.05
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7