1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 762262
• Molecular Formular: C21H19FN6O
• Molecular Mass: 390.4135632
• Monoisotopic Mass: 390.16043748
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H19FN6O/c22-16-6-4-14(5-7-16)17-13-18(24-23-17)21(29)27-11-8-15(9-12-27)20-26-25-19-3-1-2-10-28(19)20/h1-7,10,13,15H,8-9,11-12H2,(H,23,24)
• InChIKey: XXAHHHFWTCZKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.403893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8895562
• LogD (pH = 7.4): 1.8856394
• Log P: 1.8898199
• Molar Refractivity: 109.8068 cm^3
• Polarizability: 40.733364 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.23
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3