{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine

• ChemBase ID: 780415
• Molecular Formular: C17H17F2N3O
• Molecular Mass: 317.3331864
• Monoisotopic Mass: 317.13396862
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(C(c1occc1)C)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O/c1-11(16-4-3-7-23-16)22(2)10-12-9-20-21-17(12)14-6-5-13(18)8-15(14)19/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: ZKZMSIPXABNGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• IUPAC Traditional name: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(furan-2-yl)ethyl]methylamine
• Synonyms: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2-furyl)-N-methylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0858785
• LogD (pH = 7.4): 2.8599458
• Log P: 3.738601
• Molar Refractivity: 84.9074 cm^3
• Polarizability: 32.748585 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -3.79
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5