1-methyl-3-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 828073
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C15H18N6O/c1-3-5-12-8-13(20(2)19-12)15(22)17-9-11-10-18-21-7-4-6-16-14(11)21/h4,6-8,10H,3,5,9H2,1-2H3,(H,17,22)
• InChIKey: JHBTVBOJLRQRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazole-3-carboxamide
• Synonyms: 1-methyl-3-propyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0759871
• LogD (pH = 7.4): 1.0760965
• Log P: 1.076098
• Molar Refractivity: 104.9616 cm^3
• Polarizability: 30.700726 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -2.95
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5