N-[3-(furan-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 496355
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(C(C(=O)NCCCc2occc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCc1ccco1
• InChI: InChI=1S/C14H19N3O2/c1-2-13(17-10-5-9-16-17)14(18)15-8-3-6-12-7-4-11-19-12/h4-5,7,9-11,13H,2-3,6,8H2,1H3,(H,15,18)
• InChIKey: AJCSTQFKQIYJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[3-(furan-2-yl)propyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[3-(2-furyl)propyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7490469
• LogD (pH = 7.4): 1.7491502
• Log P: 1.7491515
• Molar Refractivity: 83.2963 cm^3
• Polarizability: 27.703318 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -2.56
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 7