N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 473179
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c2c(no1)cccc2)C(=O)Nc1c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1onc2c1cccc2)C
• InChI: InChI=1S/C16H18N4O2/c1-3-4-9-20-15(11(2)10-17-20)18-16(21)14-12-7-5-6-8-13(12)19-22-14/h5-8,10H,3-4,9H2,1-2H3,(H,18,21)
• InChIKey: KIPFJEKUPNQSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-2,1-benzoxazole-3-carboxamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.17
• LOG S: -3.23
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 96.0607 cm^3
• Polarizability: 32.314785 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.151051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0794156
• LogD (pH = 7.4): 3.0794017
• Log P: 3.0794756