3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one

• ChemBase ID: 610109
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N4O3S/c1-12-10-21(11-17-20-19-13(2)22(12)17)18(23)5-8-26-14-3-4-15-16(9-14)25-7-6-24-15/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: DBLXACVLFOPTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• Synonyms: 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6762627
• LogD (pH = 7.4): 0.6767259
• Log P: 0.6767318
• Molar Refractivity: 101.1209 cm^3
• Polarizability: 38.37928 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -3.43
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4