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

• ChemBase ID: 485432
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-27-20-8-7-18-9-17(15-28-21(18)10-20)11-23-22(26)19-12-24-25(14-19)13-16-5-3-2-4-6-16/h2-8,10,12,14,17H,9,11,13,15H2,1H3,(H,23,26)
• InChIKey: FTGZNNSLMSJAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.830672
• LogD (pH = 7.4): 2.8306832
• Log P: 2.8306837
• Molar Refractivity: 118.4843 cm^3
• Polarizability: 40.75353 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.5
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6