7-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 827621
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N5O3S/c1-11-14(10-19-15-7-9-20-21(11)15)16(22)18-8-6-12-2-4-13(5-3-12)25(17,23)24/h2-5,7,9-10H,6,8H2,1H3,(H,18,22)(H2,17,23,24)
• InChIKey: XXEQOBJJOAMJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54596984
• LogD (pH = 7.4): 0.54543793
• Log P: 0.5460154
• Molar Refractivity: 104.4239 cm^3
• Polarizability: 35.601967 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -3.09
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5