2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrrole

• ChemBase ID: 578908
• Molecular Formular: C10H11N5S
• Molecular Mass: 233.29284
• Monoisotopic Mass: 233.07351638
• SMILES: n12c(sc(n1)c1[nH]ccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1ccc[nH]1
• InChI: InChI=1S/C10H11N5S/c1-2-4-8-12-13-10-15(8)14-9(16-10)7-5-3-6-11-7/h3,5-6,11H,2,4H2,1H3
• InChIKey: BBPRTENDAQYGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrrole
• IUPAC Traditional name: 2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrrole
• Synonyms: 3-propyl-6-(1H-pyrrol-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1150675
• LogD (pH = 7.4): 2.11507
• Log P: 2.1150703
• Molar Refractivity: 95.2318 cm^3
• Polarizability: 23.678099 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -2.34
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3