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

• ChemBase编号: 408969
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2nnc(o2)CCC(=O)NCCn2nc(cc2C)C)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H23N5O3/c1-11-9-12(2)23(22-11)8-7-19-16(24)5-6-17-20-21-18(26-17)15-10-13(3)25-14(15)4/h9-10H,5-8H2,1-4H3,(H,19,24)
• InChIKey: DXYWJGVHEZAHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.906677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44101775
• LogD (pH = 7.4): 0.44395965
• Log P: 0.4439973
• 摩尔折射率: 119.6845 cm^3
• 极化性: 36.512825 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: 0.18
• LOG S: -5.38
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7