N-[3-(phenylsulfanyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 493459
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCCSc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCCSc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c21-17(16-14-9-4-5-10-15(14)19-20-16)18-11-6-12-22-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,18,21)(H,19,20)
• InChIKey: FXAGSCKPFNOCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylsulfanyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[3-(phenylsulfanyl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-[3-(phenylthio)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.062664
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.34006
• LogD (pH = 7.4): 3.340063
• Log P: 3.340064
• Molar Refractivity: 92.6247 cm^3
• Polarizability: 34.620792 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -4.0
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6