2-(methylsulfanyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 512931
• Molecular Formular: C17H17N5OS2
• Molecular Mass: 371.47978
• Monoisotopic Mass: 371.08745219
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C17H17N5OS2/c1-24-17-21-13(10-25-17)16(23)20-12-5-4-6-14-11(12)9-19-22(14)15-7-2-3-8-18-15/h2-3,7-10,12H,4-6H2,1H3,(H,20,23)
• InChIKey: DAKWIXMBQKTKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylthio)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3445196
• LogD (pH = 7.4): 3.3446343
• Log P: 3.3446357
• Molar Refractivity: 100.4459 cm^3
• Polarizability: 37.56434 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -5.98
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3