3-{[1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase ID: 857964
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(cc1)CCC2)CC1NCCOC1
• Canonical SMILES: CSCCc1nn(c(n1)CC1COCCN1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H26N4OS/c1-25-10-7-18-21-19(12-16-13-24-9-8-20-16)23(22-18)17-6-5-14-3-2-4-15(14)11-17/h5-6,11,16,20H,2-4,7-10,12-13H2,1H3
• InChIKey: KDQXMYFPVQTFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC Traditional name: 3-{[2-(2,3-dihydro-1H-inden-5-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}morpholine
• Synonyms: 3-({1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1151235
• LogD (pH = 7.4): 2.8421526
• Log P: 3.4074252
• Molar Refractivity: 104.1997 cm^3
• Polarizability: 40.28423 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.12
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6