5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine

• ChemBase ID: 859291
• Molecular Formular: C17H14F4N6
• Molecular Mass: 378.3268728
• Monoisotopic Mass: 378.12160736
• SMILES: c12c(n[nH]c1CCN(c1nc(c(cn1)F)N)C2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1cnc(nc1N)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H14F4N6/c18-12-7-23-16(24-15(12)22)27-6-5-13-11(8-27)14(26-25-13)9-1-3-10(4-2-9)17(19,20)21/h1-4,7H,5-6,8H2,(H,25,26)(H2,22,23,24)
• InChIKey: QCQSGKIWKGPIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine
• Synonyms: 5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2431757
• LogD (pH = 7.4): 3.4128687
• Log P: 3.4155684
• Molar Refractivity: 94.6626 cm^3
• Polarizability: 33.687466 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.67
• LOG S: -5.09
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2