dimethyl({3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propyl})amine

• ChemBase ID: 429603
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: n1c(n[nH]c1CCCN(C)C)CCc1ccccc1
• Canonical SMILES: CN(CCCc1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C15H22N4/c1-19(2)12-6-9-14-16-15(18-17-14)11-10-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,16,17,18)
• InChIKey: YGHQCFOLYVADAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propyl})amine
• IUPAC Traditional name: dimethyl({3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]propyl})amine
• Synonyms: N,N-dimethyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.837111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5524859
• LogD (pH = 7.4): 0.822988
• Log P: 2.7538493
• Molar Refractivity: 80.1909 cm^3
• Polarizability: 30.0383 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -1.83
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7