5-phenyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 723825
• Molecular Formular: C21H19N7
• Molecular Mass: 369.42246
• Monoisotopic Mass: 369.17019364
• SMILES: n12c(nc(cc1NCCCc1n3c(nn1)cccc3)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCCCc2nnc3n2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C21H19N7/c1-2-7-16(8-3-1)17-15-21(28-18(24-17)11-13-23-28)22-12-6-10-20-26-25-19-9-4-5-14-27(19)20/h1-5,7-9,11,13-15,22H,6,10,12H2
• InChIKey: NNMFEPLWHDTELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-phenyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-phenyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3960068
• LogD (pH = 7.4): 2.3972669
• Log P: 2.3972828
• Molar Refractivity: 121.4735 cm^3
• Polarizability: 41.60077 Å^3
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.92
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 6