7-fluoro-3-methyl-2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole

• ChemBase ID: 561283
• Molecular Formular: C15H14FN5S
• Molecular Mass: 315.3685632
• Monoisotopic Mass: 315.09539469
• SMILES: n12c(sc(n1)c1[nH]c3c(c1C)cccc3F)nnc2C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)c1[nH]c2c(c1C)cccc2F)C
• InChI: InChI=1S/C15H14FN5S/c1-7(2)13-18-19-15-21(13)20-14(22-15)11-8(3)9-5-4-6-10(16)12(9)17-11/h4-7,17H,1-3H3
• InChIKey: IPSJEGLBLPOZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole
• IUPAC Traditional name: 7-fluoro-2-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-3-methyl-1H-indole
• Synonyms: 7-fluoro-2-(3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.160037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8884866
• LogD (pH = 7.4): 3.8884823
• Log P: 3.888489
• Molar Refractivity: 116.7906 cm^3
• Polarizability: 32.58115 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -5.51
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2