2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase ID: 466729
• Molecular Formular: C17H18N6OS2
• Molecular Mass: 386.49442
• Monoisotopic Mass: 386.09835123
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CSc1sc(nn1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CSc1nnc(s1)C
• InChI: InChI=1S/C17H18N6OS2/c1-11-21-22-17(26-11)25-10-16(24)20-13-5-4-6-14-12(13)9-19-23(14)15-7-2-3-8-18-15/h2-3,7-9,13H,4-6,10H2,1H3,(H,20,24)
• InChIKey: KTCZMEIQBAUYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• Synonyms: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7070515
• LogD (pH = 7.4): 1.7071677
• Log P: 1.7071699
• Molar Refractivity: 104.3574 cm^3
• Polarizability: 38.689102 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -5.52
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5