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

• ChemBase编号: 677405
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC(c1c(O)cccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC(c1ccccc1O)C
• InChI: InChI=1S/C19H18FN3O3/c1-12(14-6-2-4-8-17(14)24)21-19(25)16-10-13(22-23-16)11-26-18-9-5-3-7-15(18)20/h2-10,12,24H,11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: CPSXXLFNVVFQLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.849627
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.204392
• LogD (pH = 7.4): 3.1895497
• Log P: 3.2045841
• 摩尔折射率: 95.5305 cm^3
• 极化性: 35.66559 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: 1.7
• LOG S: -2.66
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6