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

• ChemBase ID: 576117
• Molecular Formular: C19H18FN3O
• Molecular Mass: 323.3641232
• Monoisotopic Mass: 323.14339043
• SMILES: n1(ncc(c1)CNC1Cc2c(OC1)cccc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H18FN3O/c20-16-5-3-6-18(9-16)23-12-14(11-22-23)10-21-17-8-15-4-1-2-7-19(15)24-13-17/h1-7,9,11-12,17,21H,8,10,13H2
• InChIKey: YUNXICSDDWVXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5918734
• LogD (pH = 7.4): 2.2014275
• Log P: 3.5038202
• Molar Refractivity: 91.4161 cm^3
• Polarizability: 35.408886 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -4.59
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4