N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 426035
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCc4ccccc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-17-16-21(18(2)31-17)24(30)27-14-11-20(12-15-27)28-22(10-13-25-28)26-23(29)9-8-19-6-4-3-5-7-19/h3-7,10,13,16,20H,8-9,11-12,14-15H2,1-2H3,(H,26,29)
• InChIKey: HCVHWGIISYYPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.654184
• LogD (pH = 7.4): 2.6542575
• Log P: 2.6542587
• Molar Refractivity: 131.6062 cm^3
• Polarizability: 44.770267 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -7.13
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6