N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 574323
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C17H22N6O2/c1-4-12-7-14(25-22-12)9-19-17(24)15-8-13(20-21-15)10-23-6-5-18-16(23)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: JSILGUPEGPLLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.617195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7331072
• LogD (pH = 7.4): 1.5316526
• Log P: 1.5686103
• Molar Refractivity: 94.4827 cm^3
• Polarizability: 34.669456 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.38
• LOG S: -5.3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5