3-cyclopropyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 332302
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1nc(nc1)C1CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cnc(n1)C1CC1
• InChI: InChI=1S/C17H18N4OS/c1-11-15(9-21-10-18-16(20-21)12-3-4-12)19-17(22-11)13-5-7-14(23-2)8-6-13/h5-8,10,12H,3-4,9H2,1-2H3
• InChIKey: MFXNHUVLDZJULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• Synonyms: 3-cyclopropyl-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6209037
• LogD (pH = 7.4): 3.6210344
• Log P: 3.621036
• Molar Refractivity: 113.9691 cm^3
• Polarizability: 35.227528 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -3.79
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5