4-methyl-3-({5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4H-1,2,4-triazole

• ChemBase ID: 387529
• Molecular Formular: C18H15N5O3S
• Molecular Mass: 381.4084
• Monoisotopic Mass: 381.08956037
• SMILES: n1(c(c2oc(Sc3n(cnn3)C)cc2)ncc1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1n1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H15N5O3S/c1-11-7-14-15(25-10-24-14)8-12(11)23-6-5-19-17(23)13-3-4-16(26-13)27-18-21-20-9-22(18)2/h3-9H,10H2,1-2H3
• InChIKey: VCXOTESWAZZIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-({5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-methyl-3-({5-[1-(6-methyl-2H-1,3-benzodioxol-5-yl)imidazol-2-yl]furan-2-yl}sulfanyl)-1,2,4-triazole
• Synonyms: 4-methyl-3-({5-[1-(6-methyl-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-furyl}thio)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.021963
• LogD (pH = 7.4): 3.0645506
• Log P: 3.065127
• Molar Refractivity: 121.7854 cm^3
• Polarizability: 39.164806 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.87
• LOG S: -5.29
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 4