3-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 658386
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H21N3O4/c1-27-15-7-6-14-8-13(12-28-20(14)9-15)11-22-21(26)18-10-17(23-24-18)16-4-2-3-5-19(16)25/h2-7,9-10,13,25H,8,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: AKYKCGDFFNIHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.956066 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.816514
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6318297
• LogD (pH = 7.4): 2.6158721
• Log P: 2.6320462
• Molar Refractivity: 105.2783 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 1.44
• LOG S: -2.62