2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,8-naphthyridine

• ChemBase ID: 690168
• Molecular Formular: C14H10N6S
• Molecular Mass: 294.3344
• Monoisotopic Mass: 294.06876535
• SMILES: n12c(sc(n1)c1nc3ncccc3cc1)nnc2C1CC1
• Canonical SMILES: c1ccc2c(n1)nc(cc2)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C14H10N6S/c1-2-8-5-6-10(16-11(8)15-7-1)13-19-20-12(9-3-4-9)17-18-14(20)21-13/h1-2,5-7,9H,3-4H2
• InChIKey: XSADLPZHESLDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,8-naphthyridine
• IUPAC Traditional name: 2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,8-naphthyridine
• Synonyms: 2-(3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,8-naphthyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -3.78
• Polar Surface Area: 68.86 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4007077
• LogD (pH = 7.4): 2.4007137
• Log P: 2.400714
• Molar Refractivity: 111.732 cm^3
• Polarizability: 30.297897 Å^3
• Polar Surface Area: 68.86 Å^2
• Rotatable Bonds: 2