4-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 373440
• Molecular Formular: C22H21N7O
• Molecular Mass: 399.44844
• Monoisotopic Mass: 399.18075833
• SMILES: n1(c2cc(C(=O)N3CC(c4c(cn[nH]4)c4ccccc4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H21N7O/c30-22(17-8-9-23-20(11-17)29-14-25-26-15-29)28-10-4-7-18(13-28)21-19(12-24-27-21)16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,14-15,18H,4,7,10,13H2,(H,24,27)
• InChIKey: XCDNFGPWSBBJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5565609
• LogD (pH = 7.4): 1.556934
• Log P: 1.5569389
• Molar Refractivity: 126.7159 cm^3
• Polarizability: 43.62728 Å^3
• Polar Surface Area: 92.59 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: 0.9
• LOG S: -2.88
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4