1-[5-(methylcarbamoyl)furan-2-yl]-3-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 534661
• 分子式: C16H13N3O4
• 平均质量: 311.29212
• 单一同位素质量: 311.09060591
• SMILES: c1(c(nn(c1)c1oc(C(=O)NC)cc1)c1ccccc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(o1)n1cc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H13N3O4/c1-17-15(20)12-7-8-13(23-12)19-9-11(16(21)22)14(18-19)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,20)(H,21,22)
• InChIKey: QIADWQRPMSSLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methylcarbamoyl)furan-2-yl]-3-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-[5-(methylcarbamoyl)furan-2-yl]-3-phenylpyrazole-4-carboxylic acid
• 别名: 1-{5-[(methylamino)carbonyl]-2-furyl}-3-phenyl-1H-pyrazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3540368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15848832
• LogD (pH = 7.4): -1.4406525
• Log P: 1.9735769
• 摩尔折射率: 82.0594 cm^3
• 极化性: 31.594875 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.63
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4