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

• ChemBase ID: 862726
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)cn(nc1)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C11H17N3O3/c1-3-17-10-7-16-6-9(10)13-11(15)8-4-12-14(2)5-8/h4-5,9-10H,3,6-7H2,1-2H3,(H,13,15)/t9-,10-/m0/s1
• InChIKey: ZQPZBCYNXLSREP-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.467448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31372553
• LogD (pH = 7.4): -0.31371215
• Log P: -0.31371164
• Molar Refractivity: 73.1435 cm^3
• Polarizability: 23.524525 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.81
• LOG S: -1.56
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4