4-[(diethylamino)methyl]-5-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 749899
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(cc(oc1CC)C(=O)NCCn1nccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCn1cccn1)CC
• InChI: InChI=1S/C17H26N4O2/c1-4-15-14(13-20(5-2)6-3)12-16(23-15)17(22)18-9-11-21-10-7-8-19-21/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,18,22)
• InChIKey: WNZGYPNZOCIERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9240938
• LogD (pH = 7.4): 0.8501719
• Log P: 1.7144861
• 摩尔折射率: 103.13 cm^3
• 极化性: 34.460777 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.46
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 9