2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[5-(4-methylphenyl)furan-2-yl]formamido}acetic acid

• ChemBase编号: 598564
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(NC(=O)c2oc(cc2)c2ccc(cc2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-10-4-6-13(7-5-10)14-8-9-15(26-14)18(23)20-17(19(24)25)16-11(2)21-22-12(16)3/h4-9,17H,1-3H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: NNFMJGKHVQCWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[5-(4-methylphenyl)furan-2-yl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({[5-(4-methylphenyl)furan-2-yl]formamido})acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[5-(4-methylphenyl)-2-furoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.975607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6025401
• LogD (pH = 7.4): -0.98989534
• Log P: 1.7932287
• 摩尔折射率: 96.35 cm^3
• 极化性: 36.876423 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.57
• LOG S: -3.97
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 5