N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 859651
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-14-5-3-6-17(9-14)26-12-16-10-18(24-23-16)20(25)22-15-8-13-4-1-2-7-19(13)27-11-15/h1-7,9-10,15H,8,11-12H2,(H,22,25)(H,23,24)
• InChIKey: SYNRQSWTYQJHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1107006
• LogD (pH = 7.4): 3.102577
• Log P: 3.1108067
• Molar Refractivity: 98.0502 cm^3
• Polarizability: 36.852512 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.65
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5