N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 638211
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C14H17N3O4/c18-6-8-21-7-5-15-14(20)13-9-12(16-17-13)10-1-3-11(19)4-2-10/h1-4,9,18-19H,5-8H2,(H,15,20)(H,16,17)
• InChIKey: PANFNVXFASNUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149105
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.26406172
• LogD (pH = 7.4): 0.25659898
• Log P: 0.26418012
• 摩尔折射率: 77.6789 cm^3
• 极化性: 30.221737 Å^3
• 极化表面积: 107.47 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: 5
• 质子供体: 4
• Log P: -1.15
• LOG S: -1.07
• 极化表面积: 107.47 Å^2
• 可自由旋转的化学键: 7