{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase ID: 658736
• Molecular Formular: C24H33N5
• Molecular Mass: 391.55232
• Monoisotopic Mass: 391.27359608
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H33N5/c1-17-23(18(2)26-25-17)16-28(3)14-22-15-29(4)27-24(22)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h10-13,15,19H,5-9,14,16H2,1-4H3,(H,25,26)
• InChIKey: MFVYFUGVPFPAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC Traditional name: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• Synonyms: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4121826
• LogD (pH = 7.4): 4.1730638
• Log P: 4.8501563
• Molar Refractivity: 132.5011 cm^3
• Polarizability: 47.113514 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.81
• LOG S: -5.38
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6