[(2-chloro-4-fluorophenyl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase ID: 779540
• Molecular Formular: C14H17ClFN3
• Molecular Mass: 281.7562832
• Monoisotopic Mass: 281.10950346
• SMILES: c1(cn(nc1)CC)CN(Cc1c(cc(cc1)F)Cl)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C14H17ClFN3/c1-3-19-9-11(7-17-19)8-18(2)10-12-4-5-13(16)6-14(12)15/h4-7,9H,3,8,10H2,1-2H3
• InChIKey: UYNDHTSZQIAYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-4-fluorophenyl)methyl][(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC Traditional name: [(2-chloro-4-fluorophenyl)methyl][(1-ethylpyrazol-4-yl)methyl]methylamine
• Synonyms: (2-chloro-4-fluorobenzyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]methylamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -2.41

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0381858
• LogD (pH = 7.4): 3.1065328
• Log P: 3.1705303
• Molar Refractivity: 87.8865 cm^3
• Polarizability: 28.918602 Å^3
• Polar Surface Area: 21.06 Å^2