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

• ChemBase ID: 534065
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1nn(cc1NCc1c(c2oc(cc2)C)cccc1)C
• Canonical SMILES: Cn1nnc(c1)NCc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C15H16N4O/c1-11-7-8-14(20-11)13-6-4-3-5-12(13)9-16-15-10-19(2)18-17-15/h3-8,10,16H,9H2,1-2H3
• InChIKey: RVAMNHPTDNRUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7189717
• LogD (pH = 7.4): 2.7189722
• Log P: 2.7189722
• Molar Refractivity: 91.1151 cm^3
• Polarizability: 30.175266 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.18
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 4