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

• ChemBase ID: 670956
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: n12c(sc(n1)C1(CC1)Cn1nccc1)nnc2C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C13H16N6S/c1-9(2)10-15-16-12-19(10)17-11(20-12)13(4-5-13)8-18-7-3-6-14-18/h3,6-7,9H,4-5,8H2,1-2H3
• InChIKey: WCCDPONSTJEUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2864835
• LogD (pH = 7.4): 2.2866178
• Log P: 2.2866194
• Molar Refractivity: 110.2831 cm^3
• Polarizability: 28.613508 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -2.52
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4