2-(2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl)-3-methylpyridine

• ChemBase ID: 494247
• Molecular Formular: C20H19FN6
• Molecular Mass: 362.4034632
• Monoisotopic Mass: 362.16552286
• SMILES: c1(nnn(c1)C(Cc1ncccc1C)C)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)C(Cc1ncccc1C)C)n1cccn1
• InChI: InChI=1S/C20H19FN6/c1-14-5-3-8-22-18(14)11-15(2)27-13-19(24-25-27)17-12-16(21)6-7-20(17)26-10-4-9-23-26/h3-10,12-13,15H,11H2,1-2H3
• InChIKey: PXYRNWJCKBVWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl)-3-methylpyridine
• IUPAC Traditional name: 2-(2-{4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}propyl)-3-methylpyridine
• Synonyms: 2-(2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl)-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6170979
• LogD (pH = 7.4): 4.027738
• Log P: 4.037108
• Molar Refractivity: 112.7536 cm^3
• Polarizability: 39.772404 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.1
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5