1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 637868
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: c1(nnn(c1)Cc1cc2c(OCCC2)cc1)c1ncc[nH]1
• Canonical SMILES: C1COc2c(C1)cc(cc2)Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H15N5O/c1-2-12-8-11(3-4-14(12)21-7-1)9-20-10-13(18-19-20)15-16-5-6-17-15/h3-6,8,10H,1-2,7,9H2,(H,16,17)
• InChIKey: JYOCTTCQPQVYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(1H-imidazol-2-yl)-1,2,3-triazole
• Synonyms: 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2730541
• LogD (pH = 7.4): 2.362232
• Log P: 2.3636396
• Molar Refractivity: 99.9892 cm^3
• Polarizability: 30.104597 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -2.69
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3