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

• ChemBase编号: 694812
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccccc1F
• InChI: InChI=1S/C19H18FN3O3/c20-15-7-3-1-5-13(15)12-23(9-10-24)19(26)17-11-16(21-22-17)14-6-2-4-8-18(14)25/h1-8,11,24-25H,9-10,12H2,(H,21,22)
• InChIKey: FJDITYNSBWEXCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.800656
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4017832
• LogD (pH = 7.4): 2.3852453
• Log P: 2.4020069
• 摩尔折射率: 96.3611 cm^3
• 极化性: 36.93067 Å^3
• 极化表面积: 89.45 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: 0.54
• LOG S: -1.67
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6