N-{1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 673537
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cocc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccoc1)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)11-17(23)20-16-3-7-19-22(16)15-4-8-21(9-5-15)18(24)14-6-10-25-12-14/h3,6-7,10,12-13,15H,4-5,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: UUDVYGBHYWJAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(furan-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4082766
• LogD (pH = 7.4): 1.40835
• Log P: 1.4083513
• Molar Refractivity: 105.7604 cm^3
• Polarizability: 35.36291 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -4.95
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4