3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,5-dimethyl-1H-indazole

• ChemBase ID: 436966
• Molecular Formular: C15H14N6S
• Molecular Mass: 310.37686
• Monoisotopic Mass: 310.10006548
• SMILES: n12c(sc(c3nn(c4c3cc(cc4)C)C)n1)nnc2C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H14N6S/c1-8-3-6-11-10(7-8)12(18-20(11)2)14-19-21-13(9-4-5-9)16-17-15(21)22-14/h3,6-7,9H,4-5H2,1-2H3
• InChIKey: MJHHQUGFGSYNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,5-dimethyl-1H-indazole
• IUPAC Traditional name: 3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1,5-dimethylindazole
• Synonyms: 3-(3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,5-dimethyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.095884
• LogD (pH = 7.4): 3.0958865
• Log P: 3.0958865
• Molar Refractivity: 128.6671 cm^3
• Polarizability: 33.08349 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -4.64
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 2