4-[(diethylamino)methyl]-5-ethyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 652775
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1oc(c(c1)CN(CC)CC)CC)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NC(c1n[nH]c(=O)[nH]1)C)CC
• InChI: InChI=1S/C16H25N5O3/c1-5-12-11(9-21(6-2)7-3)8-13(24-12)15(22)17-10(4)14-18-16(23)20-19-14/h8,10H,5-7,9H2,1-4H3,(H,17,22)(H2,18,19,20,23)
• InChIKey: CZYAYLNVLOMFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.601887
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4355665
• LogD (pH = 7.4): 0.30052143
• Log P: 0.65358114
• 摩尔折射率: 91.238 cm^3
• 极化性: 34.14208 Å^3
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.83
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 8