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

• ChemBase ID: 755508
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N5O3/c1-10-14(11(2)19-18-10)7-17-16(23)15-6-13(24-20-15)9-21-5-3-4-12(22)8-21/h6,12,22H,3-5,7-9H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: YXBDJXJPSQBOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.873909
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6720761
• LogD (pH = 7.4): -0.3381069
• Log P: -0.20559308
• Molar Refractivity: 91.068 cm^3
• Polarizability: 33.458817 Å^3
• Polar Surface Area: 107.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.03
• LOG S: -2.05
• Polar Surface Area: 107.28 Å^2
• Rotatable Bonds: 5