[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(2-fluoro-5-methoxyphenyl)methyl]methylamine

• ChemBase ID: 697721
• Molecular Formular: C17H24FN3O
• Molecular Mass: 305.3903632
• Monoisotopic Mass: 305.19034062
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(ccc(c1)OC)F)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCCc1c(C)n[nH]c1C)C)F
• InChI: InChI=1S/C17H24FN3O/c1-12-16(13(2)20-19-12)6-5-9-21(3)11-14-10-15(22-4)7-8-17(14)18/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,20)
• InChIKey: AUALVKUEIIAHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(2-fluoro-5-methoxyphenyl)methyl]methylamine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(2-fluoro-5-methoxyphenyl)methyl]methylamine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-fluoro-5-methoxybenzyl)-N-methylpropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45282397
• LogD (pH = 7.4): 2.2262616
• Log P: 2.9924917
• Molar Refractivity: 88.6775 cm^3
• Polarizability: 33.07731 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -3.59
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7