3-methyl-1-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 454591
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C15H18N6O/c1-3-6-20-10-13(11(2)19-20)15(22)17-8-12-9-18-21-7-4-5-16-14(12)21/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,22)
• InChIKey: GWGZLJSMNJIZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-methyl-1-propyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazole-4-carboxamide
• Synonyms: 3-methyl-1-propyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8901685
• LogD (pH = 7.4): 0.89032024
• Log P: 0.8903227
• Molar Refractivity: 105.1288 cm^3
• Polarizability: 30.699537 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: 0.93
• LOG S: -2.17
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5