{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,4-triazol-1-yl)propyl]amine

• ChemBase ID: 389316
• Molecular Formular: C19H26N6
• Molecular Mass: 338.44994
• Monoisotopic Mass: 338.22189486
• SMILES: n1(ncc(c1)CNCC(n1ncnc1)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CNCC(n1cncn1)C
• InChI: InChI=1S/C19H26N6/c1-3-4-5-17-6-8-19(9-7-17)24-13-18(12-22-24)11-20-10-16(2)25-15-21-14-23-25/h6-9,12-16,20H,3-5,10-11H2,1-2H3
• InChIKey: MJIZHIBAZGUMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,4-triazol-1-yl)propyl]amine
• IUPAC Traditional name: {[1-(4-butylphenyl)pyrazol-4-yl]methyl}[2-(1,2,4-triazol-1-yl)propyl]amine
• Synonyms: N-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59032637
• LogD (pH = 7.4): 2.2496996
• Log P: 3.424177
• Molar Refractivity: 113.0972 cm^3
• Polarizability: 39.032017 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -3.89
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 9