3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 382685
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2nnc(o2)CCC(=O)NCc2c(n(nc2C)CC)C)c(oc(c1)C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CCc1nnc(o1)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-6-24-13(4)16(12(3)23-24)10-20-17(25)7-8-18-21-22-19(27-18)15-9-11(2)26-14(15)5/h9H,6-8,10H2,1-5H3,(H,20,25)
• InChIKey: ZUBYKGDMXYRLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.834411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7216122
• LogD (pH = 7.4): 0.723533
• Log P: 0.72355753
• 摩尔折射率: 124.9567 cm^3
• 极化性: 38.265026 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.17
• LOG S: -5.45
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6