N-ethyl-3-(5-methylfuran-2-yl)-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 463750
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)CC(=C)C
• InChI: InChI=1S/C15H19N3O2/c1-5-18(9-10(2)3)15(19)13-8-12(16-17-13)14-7-6-11(4)20-14/h6-8H,2,5,9H2,1,3-4H3,(H,16,17)
• InChIKey: XIGJXGLEUPOPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(5-methylfuran-2-yl)-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(5-methylfuran-2-yl)-N-(2-methylprop-2-en-1-yl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(5-methyl-2-furyl)-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.662393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1194332
• LogD (pH = 7.4): 2.0971968
• Log P: 2.119726
• 摩尔折射率: 78.9928 cm^3
• 极化性: 30.373844 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.78
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5