7-(propan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 682905
• Molecular Formular: C16H18N6O3S
• Molecular Mass: 374.41752
• Monoisotopic Mass: 374.11610947
• SMILES: c12n(c(cc(n1)C(=O)NCc1ccc(S(=O)(=O)N)cc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N6O3S/c1-10(2)14-7-13(21-16-19-9-20-22(14)16)15(23)18-8-11-3-5-12(6-4-11)26(17,24)25/h3-7,9-10H,8H2,1-2H3,(H,18,23)(H2,17,24,25)
• InChIKey: MZMHNPCXXIGIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[(4-sulfamoylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0902717
• LogD (pH = 7.4): 1.089694
• Log P: 1.0902797
• Molar Refractivity: 108.1238 cm^3
• Polarizability: 36.60389 Å^3
• Polar Surface Area: 132.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.1
• LOG S: -3.15
• Polar Surface Area: 132.34 Å^2
• Rotatable Bonds: 5