N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 852806
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN3O2/c21-17-7-5-13(6-8-17)19-16(11-23-24-19)10-22-20(25)15-9-14-3-1-2-4-18(14)26-12-15/h1-8,11,15H,9-10,12H2,(H,22,25)(H,23,24)
• InChIKey: MNXSVRZDWWMEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.29973
• LogD (pH = 7.4): 3.2998502
• Log P: 3.299852
• Molar Refractivity: 96.5172 cm^3
• Polarizability: 37.683163 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -4.03
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4