4-(propylsulfamoyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 381809
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nn3c(c2)CNCC3)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H23N5O3S/c1-2-7-20-26(24,25)16-5-3-13(4-6-16)17(23)19-11-14-10-15-12-18-8-9-22(15)21-14/h3-6,10,18,20H,2,7-9,11-12H2,1H3,(H,19,23)
• InChIKey: NRGMJFLYFNLZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propylsulfamoyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC Traditional name: 4-(propylsulfamoyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• Synonyms: 4-[(propylamino)sulfonyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.797534
• LogD (pH = 7.4): -0.13040422
• Log P: 0.29722944
• Molar Refractivity: 110.5106 cm^3
• Polarizability: 38.484188 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -3.53
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6