1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 836210
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(c3c(cn[nH]3)c3ccccc3)CCC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-27-20-18(24-26-27)10-16(11-22-20)21(29)28-9-5-8-15(13-28)19-17(12-23-25-19)14-6-3-2-4-7-14/h2-4,6-7,10-12,15H,5,8-9,13H2,1H3,(H,23,25)
• InChIKey: ALGSUKMQPMKWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 3-methyl-6-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9788762
• LogD (pH = 7.4): 1.978942
• Log P: 1.978943
• Molar Refractivity: 121.4065 cm^3
• Polarizability: 42.640503 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.44
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3