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

• ChemBase ID: 819809
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(c2ncc(C(=O)N3CCC(c4c(cn[nH]4)CC)CC3)cc2)cnnc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H21N7O/c1-2-13-10-20-23-17(13)14-5-7-24(8-6-14)18(26)15-3-4-16(19-9-15)25-11-21-22-12-25/h3-4,9-12,14H,2,5-8H2,1H3,(H,20,23)
• InChIKey: YYDIFJHCSSKJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.82614684
• Molar Refractivity: 111.3207 cm^3
• Polarizability: 36.314854 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.280215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8255998
• LogD (pH = 7.4): 0.8261399

供应商提供(Chembridge)

• Log P: 0.01
• LOG S: -3.08
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1