5-(2-fluorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 370120
• Molecular Formular: C18H16FN7
• Molecular Mass: 349.3649432
• Monoisotopic Mass: 349.14512177
• SMILES: n12c(nc(cc1NCc1n3c(nn1)CCC3)c1c(F)cccc1)ccn2
• Canonical SMILES: Fc1ccccc1c1cc(NCc2nnc3n2CCC3)n2c(n1)ccn2
• InChI: InChI=1S/C18H16FN7/c19-13-5-2-1-4-12(13)14-10-17(26-15(22-14)7-8-21-26)20-11-18-24-23-16-6-3-9-25(16)18/h1-2,4-5,7-8,10,20H,3,6,9,11H2
• InChIKey: LDYWQXZPNALCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6828707
• LogD (pH = 7.4): 1.6832758
• Log P: 1.6832811
• Molar Refractivity: 107.5446 cm^3
• Polarizability: 36.1467 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.45
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 4