4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide

• ChemBase ID: 598879
• Molecular Formular: C12H23N5O2S
• Molecular Mass: 301.40832
• Monoisotopic Mass: 301.157246
• SMILES: S(=O)(=O)(N1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1)N
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C12H23N5O2S/c1-12(2,3)11-8-10(14-15-11)9-16-4-6-17(7-5-16)20(13,18)19/h8H,4-7,9H2,1-3H3,(H,14,15)(H2,13,18,19)
• InChIKey: WXBDGGIVEZMZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide
• Synonyms: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.416894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1977786
• LogD (pH = 7.4): -0.12272929
• Log P: -0.121645816
• Molar Refractivity: 79.0063 cm^3
• Polarizability: 31.29622 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -1.26
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3