4-(3-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)morpholine

• ChemBase ID: 512973
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: n12c(sc(n2)CCCN2CCOCC2)nnc1C1CCCC1
• Canonical SMILES: O1CCN(CC1)CCCc1nn2c(s1)nnc2C1CCCC1
• InChI: InChI=1S/C15H23N5OS/c1-2-5-12(4-1)14-16-17-15-20(14)18-13(22-15)6-3-7-19-8-10-21-11-9-19/h12H,1-11H2
• InChIKey: DDRDNEZNLGQFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)morpholine
• IUPAC Traditional name: 4-(3-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)morpholine
• Synonyms: 3-cyclopentyl-6-(3-morpholin-4-ylpropyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9317643
• LogD (pH = 7.4): 1.8887616
• Log P: 1.9359806
• Molar Refractivity: 109.2658 cm^3
• Polarizability: 32.971424 Å^3
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -2.03
• Polar Surface Area: 55.55 Å^2
• Rotatable Bonds: 5