N-(1-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 545787
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(c3occc3)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H24N4O3/c28-22(17-5-6-17)25-21-9-12-24-27(21)19-10-13-26(14-11-19)23(29)18-7-3-16(4-8-18)20-2-1-15-30-20/h1-4,7-9,12,15,17,19H,5-6,10-11,13-14H2,(H,25,28)
• InChIKey: FJEXUALTJYVASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3231761
• LogD (pH = 7.4): 2.323249
• Log P: 2.3232503
• Molar Refractivity: 124.3968 cm^3
• Polarizability: 43.693 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: 1.79
• LOG S: -7.06
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5