{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase ID: 411747
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)C
• InChI: InChI=1S/C21H31N3O/c1-23(13-14-25-3)15-20-16-24(2)22-21(20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,16-17H,4-8,13-15H2,1-3H3
• InChIKey: SNQDHVFBXURDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC Traditional name: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• Synonyms: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5835238
• LogD (pH = 7.4): 3.337852
• Log P: 4.443592
• Molar Refractivity: 115.5034 cm^3
• Polarizability: 41.56628 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -4.32
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6