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

• ChemBase编号: 466294
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(cn(nc1)C)C(NC(=O)c1oc(cc1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C18H19N3O2/c1-12-4-6-14(7-5-12)16-8-9-17(23-16)18(22)20-13(2)15-10-19-21(3)11-15/h4-11,13H,1-3H3,(H,20,22)
• InChIKey: UPQPNTSBFUARST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.554535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7572882
• LogD (pH = 7.4): 2.7573638
• Log P: 2.757365
• 摩尔折射率: 100.4137 cm^3
• 极化性: 34.590958 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.91
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4