N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 559577
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C15H25N3O3/c1-5-18-13(7-11(17-18)10(3)4)15(19)16-12-8-20-9-14(12)21-6-2/h7,10,12,14H,5-6,8-9H2,1-4H3,(H,16,19)/t12-,14-/m0/s1
• InChIKey: HWUDGZXEFBFUQE-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3379188
• LogD (pH = 7.4): 1.3379889
• Log P: 1.3379897
• Molar Refractivity: 91.5625 cm^3
• Polarizability: 30.76722 Å^3
• Polar Surface Area: 65.38 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: 0.44
• LOG S: -1.73
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6