4-chloro-3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-pyrazole

• ChemBase ID: 435290
• Molecular Formular: C10H11ClN6S
• Molecular Mass: 282.75254
• Monoisotopic Mass: 282.04544306
• SMILES: n12c(sc(n1)c1c(c[nH]n1)Cl)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C10H11ClN6S/c1-5(2)3-7-13-15-10-17(7)16-9(18-10)8-6(11)4-12-14-8/h4-5H,3H2,1-2H3,(H,12,14)
• InChIKey: VPVXDFKBBSJLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-pyrazole
• Synonyms: 6-(4-chloro-1H-pyrazol-3-yl)-3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6962736
• LogD (pH = 7.4): 2.6957707
• Log P: 2.696283
• Molar Refractivity: 103.2643 cm^3
• Polarizability: 26.643866 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.22
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3