4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 597307
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(on1)CCCC(=O)N1CC(c2[nH]ncc2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-15-6-2-3-8-17(15)21-23-19(28-25-21)9-4-10-20(27)26-13-5-7-16(14-26)18-11-12-22-24-18/h2-3,6,8,11-12,16H,4-5,7,9-10,13-14H2,1H3,(H,22,24)
• InChIKey: FHWAHTNVSJRNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]butan-1-one
• 别名: 1-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.166869
• LogD (pH = 7.4): 3.1670263
• Log P: 3.1670287
• 摩尔折射率: 119.0057 cm^3
• 极化性: 40.93552 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.89
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6