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

• ChemBase ID: 849816
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: n12c(nnc1C(=O)NCCCn1ncc(c1)C)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C15H19N7O/c1-10-8-17-21(9-10)6-4-5-16-14(23)13-19-20-15-18-11(2)7-12(3)22(13)15/h7-9H,4-6H2,1-3H3,(H,16,23)
• InChIKey: RSMABPREKIDQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -2.22

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.2807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56752664
• LogD (pH = 7.4): -0.56740403
• Log P: -0.56740195
• Molar Refractivity: 101.0983 cm^3
• Polarizability: 31.646605 Å^3
• Polar Surface Area: 90.0 Å^2