{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 582053
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(n2nccc2)cc(cc1C)C)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1c(C)cc(cc1n1cccn1)C)C
• InChI: InChI=1S/C19H26N6/c1-5-8-24-14-20-22-19(24)13-23(4)12-17-16(3)10-15(2)11-18(17)25-9-6-7-21-25/h6-7,9-11,14H,5,8,12-13H2,1-4H3
• InChIKey: KESJGZPXWLEGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6389987
• LogD (pH = 7.4): 2.7725763
• Log P: 2.849028
• Molar Refractivity: 104.3247 cm^3
• Polarizability: 38.96347 Å^3
• Polar Surface Area: 51.77 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: 3.34
• LOG S: -3.51
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7