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

• ChemBase编号: 412055
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1(nc(c(c1C)CC(=O)C)C)c1oc(C(=O)N(CC)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(o1)n1nc(c(c1C)CC(=O)C)C)CC
• InChI: InChI=1S/C17H23N3O3/c1-6-19(7-2)17(22)15-8-9-16(23-15)20-13(5)14(10-11(3)21)12(4)18-20/h8-9H,6-7,10H2,1-5H3
• InChIKey: UNNXMXOTVIWKHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.171505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.517983
• LogD (pH = 7.4): 1.5185088
• Log P: 1.5185156
• 摩尔折射率: 89.0328 cm^3
• 极化性: 32.9643 Å^3
• 极化表面积: 68.34 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: 0
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6