3-cyclohexyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 631158
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H25N3O3/c1-2-22-14-10-21-9-13(14)18-16(20)12-8-17-19-15(12)11-6-4-3-5-7-11/h8,11,13-14H,2-7,9-10H2,1H3,(H,17,19)(H,18,20)/t13-,14-/m0/s1
• InChIKey: AUNLTPSKUCVQHE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[(3S*,4R*)-4-ethoxytetrahydro-3-furanyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.294651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8073667
• LogD (pH = 7.4): 1.8069342
• Log P: 1.8074847
• Molar Refractivity: 83.7212 cm^3
• Polarizability: 31.959896 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.03
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5