[(4-chloro-3-fluorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 496059
• Molecular Formular: C19H17ClF3N3
• Molecular Mass: 379.8065896
• Monoisotopic Mass: 379.1063099
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)Cl)F)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C19H17ClF3N3/c1-11(24-9-13-3-5-16(20)17(22)7-13)15-10-25-26(12(15)2)19-6-4-14(21)8-18(19)23/h3-8,10-11,24H,9H2,1-2H3
• InChIKey: HHXFQRGUPMBEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-3-fluorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: [(4-chloro-3-fluorophenyl)methyl]({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• Synonyms: (4-chloro-3-fluorobenzyl){1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.326263
• LogD (pH = 7.4): 4.044036
• Log P: 4.9901733
• Molar Refractivity: 97.3028 cm^3
• Polarizability: 36.74044 Å^3
• Polar Surface Area: 29.85 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: 4.66
• LOG S: -6.21
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5