N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)furan-3-carboxamide

• ChemBase编号: 496230
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cocc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cocc1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2/c1-3-15-12(2)16(18-17(21)13-9-10-22-11-13)20(19-15)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,18,21)
• InChIKey: CJCJRCYROURBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)furan-3-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)furan-3-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.284601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7256324
• LogD (pH = 7.4): 3.7258055
• Log P: 3.7258132
• 摩尔折射率: 85.9795 cm^3
• 极化性: 32.248928 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.62
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4