4-chloro-1-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole

• ChemBase ID: 836063
• Molecular Formular: C10H11ClN6S
• Molecular Mass: 282.75254
• Monoisotopic Mass: 282.04544306
• SMILES: n12c(sc(n1)c1n(ncc1Cl)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1c(Cl)cnn1C
• InChI: InChI=1S/C10H11ClN6S/c1-3-4-7-13-14-10-17(7)15-9(18-10)8-6(11)5-12-16(8)2/h5H,3-4H2,1-2H3
• InChIKey: PCEIVSYZKQBOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-methyl-5-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyrazole
• Synonyms: 6-(4-chloro-1-methyl-1H-pyrazol-5-yl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0670862
• LogD (pH = 7.4): 2.0670907
• Log P: 2.067091
• Molar Refractivity: 114.1812 cm^3
• Polarizability: 26.55337 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -2.8
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3