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

• ChemBase ID: 830598
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C12H19N3OS/c1-2-17-8-7-13-12(16)11-9-5-3-4-6-10(9)14-15-11/h2-8H2,1H3,(H,13,16)(H,14,15)
• InChIKey: ZWMWYIPBHIWLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[2-(ethylthio)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.441725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6432103
• LogD (pH = 7.4): 1.6432768
• Log P: 1.6433166
• Molar Refractivity: 72.5801 cm^3
• Polarizability: 26.894773 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.63
• LOG S: -4.1
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4