N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase ID: 487480
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(onc2C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C24H29N5O4/c1-16-20(17(2)33-27-16)15-22(30)28-13-10-19(11-14-28)29-21(9-12-25-29)26-24(31)23(32-3)18-7-5-4-6-8-18/h4-9,12,19,23H,10-11,13-15H2,1-3H3,(H,26,31)
• InChIKey: TYJVUNBFSRCJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• Synonyms: N-(1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.273815
• LogD (pH = 7.4): 1.2739288
• Log P: 1.2739323
• Molar Refractivity: 135.5164 cm^3
• Polarizability: 46.654514 Å^3
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.84
• LOG S: -5.43
• Polar Surface Area: 102.49 Å^2
• Rotatable Bonds: 6