N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 435854
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N5O3/c1-11-15(12(2)20-19-11)5-6-18-17(24)16-8-14(25-21-16)10-22-7-3-4-13(23)9-22/h8,13,23H,3-7,9-10H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: TXMWBBOIVBMQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211598
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3840822
• LogD (pH = 7.4): -0.049485486
• Log P: 0.083068125
• Molar Refractivity: 95.823 cm^3
• Polarizability: 35.290607 Å^3
• Polar Surface Area: 107.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.1
• LOG S: -2.1
• Polar Surface Area: 107.28 Å^2
• Rotatable Bonds: 6