5-[(dimethylamino)methyl]-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]furan-2-carboxamide

• ChemBase编号: 434110
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)Nc1ccnn1C(C(C)C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)12(3)20-15(8-9-17-20)18-16(21)14-7-6-13(22-14)10-19(4)5/h6-9,11-12H,10H2,1-5H3,(H,18,21)
• InChIKey: ZWHVQFCQSLCTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.401603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15135226
• LogD (pH = 7.4): 1.7977668
• Log P: 2.1648045
• 摩尔折射率: 98.7223 cm^3
• 极化性: 32.80083 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.08
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6