4-{[5-(dimethylcarbamoyl)furan-2-yl]methoxy}-2-hydroxy-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid

• ChemBase编号: 521009
• 分子式: C19H19N3O6
• 平均质量: 385.37066
• 单一同位素质量: 385.12738534
• SMILES: c1(c2cc(c(cc2OCc2oc(C(=O)N(C)C)cc2)O)C(=O)O)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)O)c(cc1OCc1ccc(o1)C(=O)N(C)C)O
• InChI: InChI=1S/C19H19N3O6/c1-21(2)18(24)16-5-4-12(28-16)10-27-17-7-15(23)14(19(25)26)6-13(17)11-8-20-22(3)9-11/h4-9,23H,10H2,1-3H3,(H,25,26)
• InChIKey: JQTQDNBGPYFZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(dimethylcarbamoyl)furan-2-yl]methoxy}-2-hydroxy-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid
• IUPAC传统名: 4-{[5-(dimethylcarbamoyl)furan-2-yl]methoxy}-2-hydroxy-5-(1-methylpyrazol-4-yl)benzoic acid
• 别名: 4-({5-[(dimethylamino)carbonyl]-2-furyl}methoxy)-2-hydroxy-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0038917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57823646
• LogD (pH = 7.4): -1.5788752
• Log P: 1.7078881
• 摩尔折射率: 111.5507 cm^3
• 极化性: 38.34141 Å^3
• 极化表面积: 118.03 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: 7
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.04
• 极化表面积: 118.03 Å^2
• 可自由旋转的化学键: 6