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

• ChemBase ID: 498544
• Molecular Formular: C18H23F2N3
• Molecular Mass: 319.3921264
• Monoisotopic Mass: 319.18600419
• SMILES: n1(c(c(cn1)C(NCC1CCCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCC1CCCC1)C
• InChI: InChI=1S/C18H23F2N3/c1-12(21-10-14-5-3-4-6-14)16-11-22-23(13(16)2)18-8-7-15(19)9-17(18)20/h7-9,11-12,14,21H,3-6,10H2,1-2H3
• InChIKey: FVMNRWZFJPYGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopentylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: (cyclopentylmethyl)({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• Synonyms: (cyclopentylmethyl){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): 0.9970424
• LogD (pH = 7.4): 1.9770021
• Log P: 4.188668
• Molar Refractivity: 88.813 cm^3
• Polarizability: 34.006336 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: 4.74
• LOG S: -5.1
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5