N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 521264
• Molecular Formular: C17H15FN6
• Molecular Mass: 322.3396032
• Monoisotopic Mass: 322.13422273
• SMILES: n12c(nc(cc1NCc1cn(nc1)c1ccc(cc1)F)C)ccn2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C17H15FN6/c1-12-8-17(24-16(22-12)6-7-20-24)19-9-13-10-21-23(11-13)15-4-2-14(18)3-5-15/h2-8,10-11,19H,9H2,1H3
• InChIKey: SFVRQCNSCLCHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2993243
• LogD (pH = 7.4): 2.2994044
• Log P: 2.2994056
• Molar Refractivity: 101.0029 cm^3
• Polarizability: 33.45318 Å^3
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.78
• Polar Surface Area: 60.04 Å^2
• Rotatable Bonds: 4