1-[2-(1H-imidazol-4-yl)ethyl]-4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazole

• ChemBase ID: 568806
• Molecular Formular: C19H15N5O
• Molecular Mass: 329.3553
• Monoisotopic Mass: 329.12766013
• SMILES: c1(nnn(c1)CCc1nc[nH]c1)c1c2oc3c(c2ccc1)cccc3
• Canonical SMILES: c1[nH]cc(n1)CCn1nnc(c1)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H15N5O/c1-2-7-18-14(4-1)15-5-3-6-16(19(15)25-18)17-11-24(23-22-17)9-8-13-10-20-12-21-13/h1-7,10-12H,8-9H2,(H,20,21)
• InChIKey: YJVOOOXURXQXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-4-yl)ethyl]-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(1H-imidazol-4-yl)ethyl]-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1,2,3-triazole
• Synonyms: 4-dibenzo[b,d]furan-4-yl-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.373536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3122587
• LogD (pH = 7.4): 3.0860221
• Log P: 3.1557946
• Molar Refractivity: 104.996 cm^3
• Polarizability: 39.132313 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -5.35
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4