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

• ChemBase编号: 433887
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(C(NC(=O)c2oc(cc2)OCC)C)c([nH]nc1C)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H19N3O3/c1-5-19-12-7-6-11(20-12)14(18)15-8(2)13-9(3)16-17-10(13)4/h6-8H,5H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: HDDDXZGVZQRMMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1696832
• LogD (pH = 7.4): 1.1723658
• Log P: 1.1724001
• 摩尔折射率: 75.3491 cm^3
• 极化性: 28.05326 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.88
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 3