4-chloro-2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-indole

• ChemBase ID: 845949
• Molecular Formular: C14H10ClN5S
• Molecular Mass: 315.7807
• Monoisotopic Mass: 315.03454403
• SMILES: n12c(sc(n1)c1cc3c([nH]1)cccc3Cl)nnc2C1CC1
• Canonical SMILES: Clc1cccc2c1cc([nH]2)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C14H10ClN5S/c15-9-2-1-3-10-8(9)6-11(16-10)13-19-20-12(7-4-5-7)17-18-14(20)21-13/h1-3,6-7,16H,4-5H2
• InChIKey: XJEQAKVAJZIJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.368844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3726823
• LogD (pH = 7.4): 3.3726804
• Log P: 3.3726845
• Molar Refractivity: 114.5356 cm^3
• Polarizability: 32.308273 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: 2.59
• LOG S: -4.83
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2