3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}propanamide

• ChemBase编号: 683841
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(nc(on1)CCC(=O)NC(c1c(n2nccc2)cccc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C23H23N5O2/c1-16-8-3-4-9-18(16)23-26-22(30-27-23)13-12-21(29)25-17(2)19-10-5-6-11-20(19)28-15-7-14-24-28/h3-11,14-15,17H,12-13H2,1-2H3,(H,25,29)
• InChIKey: OUMKDOUHPBQFGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.125166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.226278
• LogD (pH = 7.4): 4.226334
• Log P: 4.2263346
• 摩尔折射率: 126.5724 cm^3
• 极化性: 44.564014 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.54
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7