3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 818043
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1[nH]c(c(c1CCC(=O)NC1CCN(C(=O)c2occc2)CC1)C)C
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)c1ccco1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-13(2)20-21-15(12)5-6-17(23)19-14-7-9-22(10-8-14)18(24)16-4-3-11-25-16/h3-4,11,14H,5-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: QFTKJQNJTQNMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(2-furoyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.53126144
• LogD (pH = 7.4): 0.5314974
• Log P: 0.53150046
• Molar Refractivity: 94.9237 cm^3
• Polarizability: 35.224243 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.37
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5