[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(4-phenylbutyl)amine

• ChemBase ID: 625741
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: c1(c([nH]nc1C)C)CN(CCCCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CCCCc1ccccc1
• InChI: InChI=1S/C17H25N3/c1-14-17(15(2)19-18-14)13-20(3)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,18,19)
• InChIKey: DBBQBIMDNKIAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(4-phenylbutyl)amine
• IUPAC Traditional name: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(4-phenylbutyl)amine
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-phenyl-1-butanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36923358
• LogD (pH = 7.4): 2.0475957
• Log P: 3.4520297
• Molar Refractivity: 86.5989 cm^3
• Polarizability: 32.78731 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -3.52
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 7