[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl][1-(2-fluorophenyl)propan-2-yl]amine

• ChemBase ID: 658944
• Molecular Formular: C16H21ClFN3
• Molecular Mass: 309.8094432
• Monoisotopic Mass: 309.14080359
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(Cc1c(F)cccc1)C
• Canonical SMILES: CC(Cc1ccccc1F)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H21ClFN3/c1-11(10-14-6-4-5-7-15(14)18)19-8-9-21-13(3)16(17)12(2)20-21/h4-7,11,19H,8-10H2,1-3H3
• InChIKey: CBQJVLRSOMVETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl][1-(2-fluorophenyl)propan-2-yl]amine
• IUPAC Traditional name: [2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl][1-(2-fluorophenyl)propan-2-yl]amine
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-fluorophenyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4115523
• LogD (pH = 7.4): 1.6742692
• Log P: 3.5440898
• Molar Refractivity: 96.2346 cm^3
• Polarizability: 32.3926 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.94
• LOG S: -3.82
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6