N-[(2-chloro-4-fluorophenyl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 864607
• Molecular Formular: C16H16ClFN4
• Molecular Mass: 318.7764432
• Monoisotopic Mass: 318.10475243
• SMILES: n12c(nc(cc1NCc1c(cc(cc1)F)Cl)C(C)C)ccn2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C16H16ClFN4/c1-10(2)14-8-16(22-15(21-14)5-6-20-22)19-9-11-3-4-12(18)7-13(11)17/h3-8,10,19H,9H2,1-2H3
• InChIKey: YVOIGQZNZMVPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-4-fluorophenyl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[(2-chloro-4-fluorophenyl)methyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(2-chloro-4-fluorobenzyl)-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0611076
• LogD (pH = 7.4): 4.0611534
• Log P: 4.061154
• Molar Refractivity: 96.6474 cm^3
• Polarizability: 31.959597 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -4.73
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 4