N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonamide

• ChemBase ID: 525129
• Molecular Formular: C13H15F3N4O3S
• Molecular Mass: 364.3434096
• Monoisotopic Mass: 364.08169602
• SMILES: S(=O)(=O)(c1cc(c2cc(C(F)(F)F)[nH]n2)oc1C)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(oc1C)c1n[nH]c(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N4O3S/c1-6-11(24(21,22)20-8-3-2-7(8)17)5-10(23-6)9-4-12(19-18-9)13(14,15)16/h4-5,7-8,20H,2-3,17H2,1H3,(H,18,19)/t7-,8+/m1/s1
• InChIKey: SLHOWABRUBLNES-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-furansulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.71988
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.012897
• LogD (pH = 7.4): -0.8201135
• Log P: 0.1641185
• Molar Refractivity: 79.7872 cm^3
• Polarizability: 31.450363 Å^3
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.54
• LOG S: -2.16
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 3