N-{1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 710287
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H22N4O4/c27-20(14-5-6-14)24-19-7-10-23-26(19)16-8-11-25(12-9-16)21(28)17-13-15-3-1-2-4-18(15)30-22(17)29/h1-4,7,10,13-14,16H,5-6,8-9,11-12H2,(H,24,27)
• InChIKey: IYPGOBLKUOYZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-(1-{1-[(2-oxo-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.355478
• LogD (pH = 7.4): 1.355551
• Log P: 1.3555523
• Molar Refractivity: 121.1784 cm^3
• Polarizability: 41.50711 Å^3
• Polar Surface Area: 93.53 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: 0.08
• LOG S: -5.79
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 4