4,5-dichloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-sulfonamide

• ChemBase ID: 662536
• Molecular Formular: C11H12Cl2N4O2S2
• Molecular Mass: 367.27458
• Monoisotopic Mass: 365.977873
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CNCC3)sc(c(c1)Cl)Cl
• Canonical SMILES: Clc1sc(cc1Cl)S(=O)(=O)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C11H12Cl2N4O2S2/c12-9-4-10(20-11(9)13)21(18,19)15-5-7-3-8-6-14-1-2-17(8)16-7/h3-4,14-15H,1-2,5-6H2
• InChIKey: ISABDKJOPIKKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-sulfonamide
• IUPAC Traditional name: 4,5-dichloro-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}thiophene-2-sulfonamide
• Synonyms: 4,5-dichloro-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.270744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3938891
• LogD (pH = 7.4): 1.0705088
• Log P: 1.0716952
• Molar Refractivity: 92.2981 cm^3
• Polarizability: 32.849285 Å^3
• Polar Surface Area: 76.02 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: 1.35
• LOG S: -2.02
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3