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

• ChemBase ID: 618642
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c12n(nc(c1)C(=O)NCc1n(cnn1)CCC)c(cc(n2)C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C15H19N7O/c1-4-5-21-9-17-19-14(21)8-16-15(23)12-7-13-18-10(2)6-11(3)22(13)20-12/h6-7,9H,4-5,8H2,1-3H3,(H,16,23)
• InChIKey: GZDXBXCYALNJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.741308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2656723
• LogD (pH = 7.4): 0.26579338
• Log P: 0.2657951
• Molar Refractivity: 98.3978 cm^3
• Polarizability: 31.621834 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.01
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 5