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

• ChemBase ID: 630339
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1cc(nn1CC)C(C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-6-12-8-15(22-19-12)11(5)17-16(21)14-9-13(10(3)4)18-20(14)7-2/h8-11H,6-7H2,1-5H3,(H,17,21)
• InChIKey: UFHLSTGKVIUNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-5-isopropylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-[1-(3-ethylisoxazol-5-yl)ethyl]-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3845503
• LogD (pH = 7.4): 2.3846233
• Log P: 2.3846242
• Molar Refractivity: 96.9248 cm^3
• Polarizability: 31.909784 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.4
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6