N-[2-(benzylsulfanyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 735811
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCSCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-21-16-10-6-5-9-15(16)17(20-21)18(22)19-11-12-23-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,19,22)
• InChIKey: UTIXGONUGJVPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-[2-(benzylthio)ethyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4906816
• LogD (pH = 7.4): 3.4906847
• Log P: 3.4906847
• Molar Refractivity: 107.8659 cm^3
• Polarizability: 36.398785 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.11
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6