3-(3-methoxyphenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole

• ChemBase ID: 437724
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: n12c(sc(n1)c1c(n[nH]c1)c1cc(OC)ccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C16H16N6OS/c1-3-5-13-18-20-16-22(13)21-15(24-16)12-9-17-19-14(12)10-6-4-7-11(8-10)23-2/h4,6-9H,3,5H2,1-2H3,(H,17,19)
• InChIKey: IMSOKXSZXQDUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.243807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2947266
• LogD (pH = 7.4): 3.2941558
• Log P: 3.2947733
• Molar Refractivity: 125.5103 cm^3
• Polarizability: 36.24245 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -4.59
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 5