[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase ID: 371443
• Molecular Formular: C12H20N6
• Molecular Mass: 248.3274
• Monoisotopic Mass: 248.17494467
• SMILES: c1(ncnn1CC)CN(CCCn1nccc1)C
• Canonical SMILES: CCn1ncnc1CN(CCCn1cccn1)C
• InChI: InChI=1S/C12H20N6/c1-3-18-12(13-11-15-18)10-16(2)7-5-9-17-8-4-6-14-17/h4,6,8,11H,3,5,7,9-10H2,1-2H3
• InChIKey: DZTROOOMMBEASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC Traditional name: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)[3-(pyrazol-1-yl)propyl]amine
• Synonyms: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0010186
• LogD (pH = 7.4): 0.26525974
• Log P: 0.3754981
• Molar Refractivity: 94.6116 cm^3
• Polarizability: 26.91507 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: 0.38
• LOG S: -0.33
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7