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

• ChemBase编号: 547269
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(on1)CCCC(=O)NC(CCn1nccc1)C)c1c(C)cccc1
• Canonical SMILES: CC(NC(=O)CCCc1onc(n1)c1ccccc1C)CCn1cccn1
• InChI: InChI=1S/C20H25N5O2/c1-15-7-3-4-8-17(15)20-23-19(27-24-20)10-5-9-18(26)22-16(2)11-14-25-13-6-12-21-25/h3-4,6-8,12-13,16H,5,9-11,14H2,1-2H3,(H,22,26)
• InChIKey: BWOPFGPZSLFBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]butanamide
• IUPAC传统名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(pyrazol-1-yl)butan-2-yl]butanamide
• 别名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.091185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1368039
• LogD (pH = 7.4): 3.1369383
• Log P: 3.13694
• 摩尔折射率: 126.0569 cm^3
• 极化性: 39.82277 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9