N,5,7-trimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 487319
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N7O/c1-12-9-13(2)26-17(23-24-19(26)20-12)18(27)25(3)11-15-10-16(22-21-15)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: POBIJCFGSJZZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5,7-trimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N,5,7-trimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: N,5,7-trimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl][1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.11451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83491594
• LogD (pH = 7.4): 0.83504426
• Log P: 0.835046
• Molar Refractivity: 106.0377 cm^3
• Polarizability: 38.931538 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.26
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4