2-(3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 825888
• Molecular Formular: C16H15FN8S
• Molecular Mass: 370.4073032
• Monoisotopic Mass: 370.11244174
• SMILES: n12c(sc(n2)CCCn2nc(nn2)c2ccc(cc2)F)nnc1C1CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H15FN8S/c17-12-7-5-10(6-8-12)14-18-23-24(22-14)9-1-2-13-21-25-15(11-3-4-11)19-20-16(25)26-13/h5-8,11H,1-4,9H2
• InChIKey: WCQPDEVZHWHSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-5-(4-fluorophenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 2-(3-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-5-(4-fluorophenyl)-1,2,3,4-tetrazole
• Synonyms: 3-cyclopropyl-6-{3-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]propyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.324979
• LogD (pH = 7.4): 3.3249812
• Log P: 3.3249812
• Molar Refractivity: 139.8538 cm^3
• Polarizability: 35.02241 Å^3
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.18
• LOG S: -3.76
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 6