4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 720054
• Molecular Formular: C18H13FN8
• Molecular Mass: 360.3478232
• Monoisotopic Mass: 360.12472068
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c2c(n[nH]c2)c2ccc(cc2)F)c1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C18H13FN8/c19-13-6-4-12(5-7-13)18-14(9-20-24-18)15-10-26(25-21-15)11-17-23-22-16-3-1-2-8-27(16)17/h1-10H,11H2,(H,20,24)
• InChIKey: JKOSXHVUFNAMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole
• Synonyms: 3-({4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}methyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.156383
• LogD (pH = 7.4): 2.1567497
• Log P: 2.1567588
• Molar Refractivity: 110.7848 cm^3
• Polarizability: 38.058567 Å^3
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.46
• Polar Surface Area: 89.58 Å^2
• Rotatable Bonds: 4