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

• ChemBase ID: 731012
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)Nc1n(ncc1)C(CC)C
• Canonical SMILES: CCC(n1nccc1NC(=O)c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C15H19N7O/c1-5-10(3)22-12(6-7-16-22)18-14(23)13-19-20-15-17-9(2)8-11(4)21(13)15/h6-8,10H,5H2,1-4H3,(H,18,23)
• InChIKey: DKIBKWGGAQLCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 5,7-dimethyl-N-[2-(sec-butyl)pyrazol-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.471183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46019545
• LogD (pH = 7.4): 0.46025655
• Log P: 0.46026087
• Molar Refractivity: 101.6058 cm^3
• Polarizability: 31.822924 Å^3
• Polar Surface Area: 90.0 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: 1.45
• LOG S: -2.72
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 4