N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 723534
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)n1cccn1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C17H21N3O2S/c21-23(22,19-17-10-5-13-3-1-4-16(13)17)15-8-6-14(7-9-15)20-12-2-11-18-20/h2,6-9,11-13,16-17,19H,1,3-5,10H2/t13-,16-,17-/m0/s1
• InChIKey: VSFSBLNFMCYCGK-JQFCIGGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(pyrazol-1-yl)benzenesulfonamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-4-(1H-pyrazol-1-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.876248
• LogD (pH = 7.4): 2.8760986
• Log P: 2.8763077
• Molar Refractivity: 89.7065 cm^3
• Polarizability: 35.952133 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.48
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3