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

• ChemBase ID: 432907
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)C
• Canonical SMILES: CC(c1cnn(c1C)C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C17H25N5O3/c1-11(15-9-18-21(3)12(15)2)19-17(24)16-8-14(25-20-16)10-22-6-4-13(23)5-7-22/h8-9,11,13,23H,4-7,10H2,1-3H3,(H,19,24)
• InChIKey: TYQBFUGIGCVVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.238826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6385924
• LogD (pH = 7.4): -0.36622745
• Log P: -0.2541151
• Molar Refractivity: 106.3321 cm^3
• Polarizability: 35.288155 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.74
• LOG S: -1.56
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 5