N-{1-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 330747
• Molecular Formular: C25H31N5O3
• Molecular Mass: 449.54534
• Monoisotopic Mass: 449.24268988
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCCc4ccccc4)ccn3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-3-21-24(18(2)33-28-21)25(32)29-16-13-20(14-17-29)30-22(12-15-26-30)27-23(31)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12,15,20H,3,7,10-11,13-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: VDGJKCQJFCRZHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-(1-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9553905
• LogD (pH = 7.4): 2.9554708
• Log P: 2.955472
• Molar Refractivity: 139.2045 cm^3
• Polarizability: 47.577026 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -7.29
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7