N-[(1S,2R)-2-aminocyclobutyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase ID: 847891
• Molecular Formular: C10H18N4O2S
• Molecular Mass: 258.34052
• Monoisotopic Mass: 258.11504684
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C10H18N4O2S/c1-6-10(7(2)14(3)12-6)17(15,16)13-9-5-4-8(9)11/h8-9,13H,4-5,11H2,1-3H3/t8-,9+/m1/s1
• InChIKey: JLSVBTYLZNXLTB-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-1,3,5-trimethylpyrazole-4-sulfonamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.516893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6539407
• LogD (pH = 7.4): -2.471447
• Log P: -1.228341
• Molar Refractivity: 76.5884 cm^3
• Polarizability: 25.92866 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: 0.21
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 2