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

• ChemBase编号: 421274
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(nc(on1)CCC(=O)NCCCn1nc(cc1C)C)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1F)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C19H22FN5O2/c1-13-12-14(2)25(23-13)11-5-10-21-17(26)8-9-18-22-19(24-27-18)15-6-3-4-7-16(15)20/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,21,26)
• InChIKey: DPKQRLFLXZTSJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.307564
• LogD (pH = 7.4): 2.3105843
• Log P: 2.310623
• 摩尔折射率: 121.9535 cm^3
• 极化性: 37.607384 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8