N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 680268
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(oc(c1)C)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cc(oc1C)C)C)C
• InChI: InChI=1S/C16H23N3O2/c1-7-19-12(5)15(11(4)18-19)10(3)17-16(20)14-8-9(2)21-13(14)6/h8,10H,7H2,1-6H3,(H,17,20)
• InChIKey: ZEGFQPZWDGPWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.599888
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.841709
• LogD (pH = 7.4): 1.8435544
• Log P: 1.843578
• 摩尔折射率: 95.2705 cm^3
• 极化性: 30.782501 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.9
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3