3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase ID: 443590
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H22N6O/c1-2-14-10-20-23-18(14)16-6-4-8-24(11-16)19(26)15-5-3-7-17(9-15)25-12-21-22-13-25/h3,5,7,9-10,12-13,16H,2,4,6,8,11H2,1H3,(H,20,23)
• InChIKey: AETNTIDZQPBCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.490646
• LogD (pH = 7.4): 1.4909151
• Log P: 1.4909184
• Molar Refractivity: 113.0653 cm^3
• Polarizability: 37.85136 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.77
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4