1,1,1-trifluoro-3-{3-[3-(3-methylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}propan-2-ol

• ChemBase ID: 700531
• Molecular Formular: C18H16F3N3O
• Molecular Mass: 347.3343496
• Monoisotopic Mass: 347.12454681
• SMILES: n1n(CC(C(F)(F)F)O)ccc1c1cc(c2c(cncc2)C)ccc1
• Canonical SMILES: Cc1cnccc1c1cccc(c1)c1ccn(n1)CC(C(F)(F)F)O
• InChI: InChI=1S/C18H16F3N3O/c1-12-10-22-7-5-15(12)13-3-2-4-14(9-13)16-6-8-24(23-16)11-17(25)18(19,20)21/h2-10,17,25H,11H2,1H3
• InChIKey: WMVJAGIPVXDEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-{3-[3-(3-methylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-{3-[3-(3-methylpyridin-4-yl)phenyl]pyrazol-1-yl}propan-2-ol
• Synonyms: 1,1,1-trifluoro-3-{3-[3-(3-methyl-4-pyridinyl)phenyl]-1H-pyrazol-1-yl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.902218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4288774
• LogD (pH = 7.4): 3.6965003
• Log P: 3.7019172
• Molar Refractivity: 99.1587 cm^3
• Polarizability: 35.041958 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.57
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4