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

• ChemBase ID: 320322
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(n2c(NC(=O)c3ccc(cc3)OC)ccn2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C23H27N5O4/c1-15(2)20-14-19(26-32-20)23(30)27-12-9-17(10-13-27)28-21(8-11-24-28)25-22(29)16-4-6-18(31-3)7-5-16/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3,(H,25,29)
• InChIKey: MZJZKXNDDDCWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3698673
• LogD (pH = 7.4): 2.3699365
• Log P: 2.3699377
• Molar Refractivity: 131.8195 cm^3
• Polarizability: 44.6646 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.44
• LOG S: -6.06
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 4