5-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 517775
• Molecular Formular: C11H9F3N8O
• Molecular Mass: 326.2373696
• Monoisotopic Mass: 326.08514161
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NCc1nnn[nH]1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N8O/c1-5-2-7(11(12,13)14)22-9(17-5)6(3-16-22)10(23)15-4-8-18-20-21-19-8/h2-3H,4H2,1H3,(H,15,23)(H,18,19,20,21)
• InChIKey: YJODOVRCOKTJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 5-methyl-N-(1H-tetrazol-5-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113072
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4914508
• LogD (pH = 7.4): -1.8929523
• Log P: -0.29006186
• Molar Refractivity: 84.3916 cm^3
• Polarizability: 25.096014 Å^3
• Polar Surface Area: 113.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.14
• LOG S: -3.01
• Polar Surface Area: 113.75 Å^2
• Rotatable Bonds: 4