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

• ChemBase ID: 498612
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1(ncc(c1)C(=O)N[C@@H]1[C@H](COC1)OCC)c1c(OC)cccc1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H21N3O4/c1-3-24-16-11-23-10-13(16)19-17(21)12-8-18-20(9-12)14-6-4-5-7-15(14)22-2/h4-9,13,16H,3,10-11H2,1-2H3,(H,19,21)/t13-,16-/m0/s1
• InChIKey: CVNVEVLQEWOYEF-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1865704
• LogD (pH = 7.4): 1.186575
• Log P: 1.1865755
• Molar Refractivity: 89.065 cm^3
• Polarizability: 34.492805 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.89
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 6