3-methyl-N-[4-(5-methylfuran-2-amido)phenyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 714958
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1ccc(NC(=O)c2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H16N4O3/c1-10-9-14(21-20-10)16(22)18-12-4-6-13(7-5-12)19-17(23)15-8-3-11(2)24-15/h3-9H,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: MUTUOBGKEWSGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[4-(5-methylfuran-2-amido)phenyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[4-(5-methylfuran-2-amido)phenyl]-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-{4-[(5-methyl-2-furoyl)amino]phenyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.565703
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7722405
• LogD (pH = 7.4): 1.7694948
• Log P: 1.7723787
• 摩尔折射率: 92.822 cm^3
• 极化性: 32.79833 Å^3
• 极化表面积: 100.02 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: 4
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.62
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 4