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

• ChemBase ID: 722619
• Molecular Formular: C15H20N6S
• Molecular Mass: 316.4245
• Monoisotopic Mass: 316.14701567
• SMILES: n12c(sc(n1)c1n(nc(c1)CCC)C)nnc2C1CCCC1
• Canonical SMILES: CCCc1nn(c(c1)c1nn2c(s1)nnc2C1CCCC1)C
• InChI: InChI=1S/C15H20N6S/c1-3-6-11-9-12(20(2)18-11)14-19-21-13(10-7-4-5-8-10)16-17-15(21)22-14/h9-10H,3-8H2,1-2H3
• InChIKey: NLGZRXBJGVRFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -4.27

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2632613
• LogD (pH = 7.4): 3.2633488
• Log P: 3.26335
• Molar Refractivity: 130.5691 cm^3
• Polarizability: 32.947926 Å^3
• Polar Surface Area: 60.9 Å^2