3-phenoxy-N-(1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 322988
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(n2c(NC(=O)CCOc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1onc(c1)C(C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H29N5O4/c1-17(2)20-16-21(33-27-20)24(31)28-13-9-18(10-14-28)29-22(8-12-25-29)26-23(30)11-15-32-19-6-4-3-5-7-19/h3-8,12,16-18H,9-11,13-15H2,1-2H3,(H,26,30)
• InChIKey: UPXBNWUZRQSUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-N-(1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-{2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• Synonyms: N-(1-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2492623
• LogD (pH = 7.4): 2.249336
• Log P: 2.2493372
• Molar Refractivity: 135.2444 cm^3
• Polarizability: 46.522057 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.77
• LOG S: -6.93
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 7