N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 585630
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N2CC(c3ncncc3)CCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H23N7O/c1-2-18-24-19(26-25-18)14-5-3-7-16(11-14)23-20(28)27-10-4-6-15(12-27)17-8-9-21-13-22-17/h3,5,7-9,11,13,15H,2,4,6,10,12H2,1H3,(H,23,28)(H,24,25,26)
• InChIKey: JADJLAGLIVNWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.397788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.726544
• LogD (pH = 7.4): 1.7272829
• Log P: 1.7276814
• Molar Refractivity: 119.6293 cm^3
• Polarizability: 40.59287 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.42
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4