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

• ChemBase ID: 834635
• Molecular Formular: C14H17ClFN3
• Molecular Mass: 281.7562832
• Monoisotopic Mass: 281.10950346
• SMILES: n1n(cc(c1)CCN(Cc1c(cc(cc1)F)Cl)C)C
• Canonical SMILES: CN(Cc1ccc(cc1Cl)F)CCc1cnn(c1)C
• InChI: InChI=1S/C14H17ClFN3/c1-18(6-5-11-8-17-19(2)9-11)10-12-3-4-13(16)7-14(12)15/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: RSQAVNKHQYKIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8401861
• LogD (pH = 7.4): 2.5674527
• Log P: 3.1023836
• Molar Refractivity: 87.8929 cm^3
• Polarizability: 28.84604 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.24
• LOG S: -2.16
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5