N-[1-(4-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}phenyl)-1H-pyrazol-4-yl]oxolane-3-carboxamide

• ChemBase ID: 573391
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N(Cc2cc(OC)ccc2)C)cc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOC1)C
• InChI: InChI=1S/C24H26N4O4/c1-27(14-17-4-3-5-22(12-17)31-2)24(30)18-6-8-21(9-7-18)28-15-20(13-25-28)26-23(29)19-10-11-32-16-19/h3-9,12-13,15,19H,10-11,14,16H2,1-2H3,(H,26,29)
• InChIKey: GFZIDLOCOBLPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}phenyl)-1H-pyrazol-4-yl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[1-(4-{[(3-methoxyphenyl)methyl](methyl)carbamoyl}phenyl)pyrazol-4-yl]oxolane-3-carboxamide
• Synonyms: N-[1-(4-{[(3-methoxybenzyl)(methyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2939043
• LogD (pH = 7.4): 2.2938895
• Log P: 2.2939136
• Molar Refractivity: 123.226 cm^3
• Polarizability: 46.403812 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -5.15
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6