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

• ChemBase ID: 588712
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4COCC4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H26N4O4/c1-13-11-17(14(2)28-13)20(26)23-8-4-16(5-9-23)24-18(3-7-21-24)22-19(25)15-6-10-27-12-15/h3,7,11,15-16H,4-6,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: XTIAPPIJMQVZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5076209
• LogD (pH = 7.4): 0.5076935
• Log P: 0.5076949
• Molar Refractivity: 116.279 cm^3
• Polarizability: 38.893116 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -5.02
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4