5-(pyridin-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 778060
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n12c([nH]c(cc1=O)Cc1cnccc1)ccn2
• Canonical SMILES: O=c1cc(Cc2cccnc2)[nH]c2n1ncc2
• InChI: InChI=1S/C12H10N4O/c17-12-7-10(6-9-2-1-4-13-8-9)15-11-3-5-14-16(11)12/h1-5,7-8,15H,6H2
• InChIKey: RDUSUGBADIUTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-ylmethyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(pyridin-3-ylmethyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.027256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6613411
• LogD (pH = 7.4): 0.74498653
• Log P: 0.7462932
• Molar Refractivity: 65.1081 cm^3
• Polarizability: 23.422712 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.21
• LOG S: 0.63
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2