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

• ChemBase ID: 774982
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O4/c1-3-24-15-10-23-9-14(15)19-17(21)13-8-18-20-16(13)11-5-4-6-12(7-11)22-2/h4-8,14-15H,3,9-10H2,1-2H3,(H,18,20)(H,19,21)/t14-,15-/m0/s1
• InChIKey: JCYWKGPVLXONNO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.715213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4379666
• LogD (pH = 7.4): 1.4359354
• Log P: 1.4380168
• Molar Refractivity: 89.1549 cm^3
• Polarizability: 35.155663 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.52
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6