N-{2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}aniline

• ChemBase ID: 638324
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(n2c(nnc2)CCNc2ccccc2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1CCNc1ccccc1)C
• InChI: InChI=1S/C15H18N6/c1-12-10-15(20(2)19-12)21-11-17-18-14(21)8-9-16-13-6-4-3-5-7-13/h3-7,10-11,16H,8-9H2,1-2H3
• InChIKey: WHTVFDRMJSLBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}aniline
• IUPAC Traditional name: N-{2-[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]ethyl}aniline
• Synonyms: N-{2-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8499198
• LogD (pH = 7.4): 0.93079674
• Log P: 0.93191034
• Molar Refractivity: 105.8036 cm^3
• Polarizability: 30.522923 Å^3
• Polar Surface Area: 60.56 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: 1.37
• LOG S: -2.43
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5