4-methyl-1-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrazole

• ChemBase ID: 713157
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c1(c2n(nc1)cccn2)n1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C10H9N5/c1-8-5-12-15(7-8)9-6-13-14-4-2-3-11-10(9)14/h2-7H,1H3
• InChIKey: POWRPSJTYFGCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 4-methyl-1-{pyrazolo[1,5-a]pyrimidin-3-yl}pyrazole
• Synonyms: 3-(4-methyl-1H-pyrazol-1-yl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2521626
• LogD (pH = 7.4): 1.2522119
• Log P: 1.2522125
• Molar Refractivity: 67.1765 cm^3
• Polarizability: 21.230396 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -2.16
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1