N-[(2,4-dihydroxyphenyl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 471273
• 分子式: C18H16FN3O4
• 平均质量: 357.3357432
• 单一同位素质量: 357.11248423
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H16FN3O4/c19-14-3-1-2-4-17(14)26-10-12-7-15(22-21-12)18(25)20-9-11-5-6-13(23)8-16(11)24/h1-8,23-24H,9-10H2,(H,20,25)(H,21,22)
• InChIKey: SEQBHSBNYVEMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2,4-dihydroxybenzyl)-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.788747
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.4842227
• LogD (pH = 7.4): 2.4671392
• Log P: 2.484444
• 摩尔折射率: 93.0926 cm^3
• 极化性: 34.48373 Å^3
• 极化表面积: 107.47 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: 5
• 质子供体: 4
• Log P: 0.63
• LOG S: -1.76
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6