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

• ChemBase ID: 537461
• Molecular Formular: C16H17N7
• Molecular Mass: 307.35308
• Monoisotopic Mass: 307.15454358
• SMILES: n12c(nc(cc1NCc1n3c(nn1)cccc3)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCc2nnc3n2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C16H17N7/c1-2-5-12-10-15(23-13(19-12)7-8-18-23)17-11-16-21-20-14-6-3-4-9-22(14)16/h3-4,6-10,17H,2,5,11H2,1H3
• InChIKey: JLIKJTZFBWQQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1148458
• LogD (pH = 7.4): 1.115006
• Log P: 1.115008
• Molar Refractivity: 101.0743 cm^3
• Polarizability: 32.485443 Å^3
• Polar Surface Area: 72.41 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: 2.61
• LOG S: -3.67
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 5