N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 483606
• Molecular Formular: C19H20FN7
• Molecular Mass: 365.4074032
• Monoisotopic Mass: 365.1764219
• SMILES: n12c(nc(cc1NCCCn1nc(nc1C)C)c1c(F)cccc1)ccn2
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H20FN7/c1-13-23-14(2)26(25-13)11-5-9-21-19-12-17(15-6-3-4-7-16(15)20)24-18-8-10-22-27(18)19/h3-4,6-8,10,12,21H,5,9,11H2,1-2H3
• InChIKey: FEDURCIDVWDQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7541163
• LogD (pH = 7.4): 2.7550938
• Log P: 2.7551062
• Molar Refractivity: 124.2983 cm^3
• Polarizability: 38.622368 Å^3
• Polar Surface Area: 72.93 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: 2.75
• LOG S: -4.21
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6