1-(2-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-4-chloro-1H-pyrazole

• ChemBase ID: 722990
• Molecular Formular: C15H13ClN6S
• Molecular Mass: 344.82192
• Monoisotopic Mass: 344.06109313
• SMILES: n12c(sc(n2)CCn2ncc(c2)Cl)nnc1Cc1ccccc1
• Canonical SMILES: Clc1cnn(c1)CCc1nn2c(s1)nnc2Cc1ccccc1
• InChI: InChI=1S/C15H13ClN6S/c16-12-9-17-21(10-12)7-6-14-20-22-13(18-19-15(22)23-14)8-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
• InChIKey: PYEHBHOSGAVKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8461907
• LogD (pH = 7.4): 2.846207
• Log P: 2.8462071
• Molar Refractivity: 123.3351 cm^3
• Polarizability: 33.475155 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.5
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5