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

• ChemBase ID: 696293
• Molecular Formular: C15H12N6S
• Molecular Mass: 308.36098
• Monoisotopic Mass: 308.08441541
• SMILES: n12c(sc(n1)c1c(n3nccc3)cccc1)nnc2C1CC1
• Canonical SMILES: c1ccc(c(c1)c1nn2c(s1)nnc2C1CC1)n1cccn1
• InChI: InChI=1S/C15H12N6S/c1-2-5-12(20-9-3-8-16-20)11(4-1)14-19-21-13(10-6-7-10)17-18-15(21)22-14/h1-5,8-10H,6-7H2
• InChIKey: PTHCPVNARDPDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8356369
• LogD (pH = 7.4): 2.8356946
• Log P: 2.8356953
• Molar Refractivity: 117.1285 cm^3
• Polarizability: 32.307377 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: 2.76
• LOG S: -3.81
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3