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

• ChemBase ID: 544884
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(c(cnn1CCCC)C)NC(=O)CCCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: CCCCn1ncc(c1NC(=O)CCCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-4-5-13-26-21(16(3)14-22-26)23-18(27)11-8-12-19-24-20(25-28-19)17-10-7-6-9-15(17)2/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3,(H,23,27)
• InChIKey: UIMXSPGPDZFMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6430936
• LogD (pH = 7.4): 4.6431594
• Log P: 4.6431603
• Molar Refractivity: 132.4102 cm^3
• Polarizability: 41.496758 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.36
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 9