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

• ChemBase ID: 361817
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1c([nH]c(n1)C)c1ccc(NCc2c(n(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1C)CNc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C15H18N6/c1-10-13(9-17-21(10)3)8-16-14-6-4-12(5-7-14)15-18-11(2)19-20-15/h4-7,9,16H,8H2,1-3H3,(H,18,19,20)
• InChIKey: SWLLSWMXYQVGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.696869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86340964
• LogD (pH = 7.4): 0.86659414
• Log P: 0.8668317
• Molar Refractivity: 107.6308 cm^3
• Polarizability: 31.19088 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.02
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4