N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1H-1,2,3-triazol-4-amine

• ChemBase ID: 821524
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n1(nc(cc1C)C)c1cc(CNc2nnn(c2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CNc1nnn(c1)C
• InChI: InChI=1S/C15H18N6/c1-11-7-12(2)21(18-11)14-6-4-5-13(8-14)9-16-15-10-20(3)19-17-15/h4-8,10,16H,9H2,1-3H3
• InChIKey: UCSXDPDVYBLKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.5412 cm^3
• Polarizability: 31.192545 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.802819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2273743
• LogD (pH = 7.4): 2.2286723
• Log P: 2.2286887

供应商提供(Chembridge)

• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -2.53