dimethyl(1-{3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine

• ChemBase ID: 792723
• Molecular Formular: C16H24N4
• Molecular Mass: 272.38856
• Monoisotopic Mass: 272.20009679
• SMILES: n1c(n[nH]c1CC(C)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CC(Cc1[nH]nc(n1)c1cccc(c1)C(N(C)C)C)C
• InChI: InChI=1S/C16H24N4/c1-11(2)9-15-17-16(19-18-15)14-8-6-7-13(10-14)12(3)20(4)5/h6-8,10-12H,9H2,1-5H3,(H,17,18,19)
• InChIKey: ATBGMVUVBIGBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(1-{3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• IUPAC Traditional name: dimethyl(1-{3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)amine
• Synonyms: 1-[3-(5-isobutyl-1H-1,2,4-triazol-3-yl)phenyl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.47432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55928874
• LogD (pH = 7.4): 2.1353393
• Log P: 3.7318096
• Molar Refractivity: 95.5093 cm^3
• Polarizability: 32.735718 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -3.33
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5