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

• ChemBase编号: 321034
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)CNC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C18H17N3O4/c22-14-7-6-12(17(23)9-14)10-19-18(24)16-8-13(20-21-16)11-25-15-4-2-1-3-5-15/h1-9,22-23H,10-11H2,(H,19,24)(H,20,21)
• InChIKey: BKFKNWLVCMKPQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 4
• Log P: 0.63
• LOG S: -1.63
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.3415205
• LogD (pH = 7.4): 2.3244383
• Log P: 2.341742
• 摩尔折射率: 92.8762 cm^3
• 极化性: 34.75566 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
• Acid pKa: 8.788771
• 质子受体: 5
• 质子供体: 4