2,5,7-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 864516
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c12n(nc(c1C(=O)NCc1ccc(S(=O)(=O)N)cc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCc1ccc(cc1)S(=O)(=O)N)c(n2)C
• InChI: InChI=1S/C17H19N5O3S/c1-10-8-11(2)22-16(20-10)15(12(3)21-22)17(23)19-9-13-4-6-14(7-5-13)26(18,24)25/h4-8H,9H2,1-3H3,(H,19,23)(H2,18,24,25)
• InChIKey: HQLJIDLDZYCGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 2,5,7-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5200345
• LogD (pH = 7.4): 0.5195068
• Log P: 0.5200945
• Molar Refractivity: 108.8519 cm^3
• Polarizability: 37.284897 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.67
• LOG S: -3.35
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4