N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 654364
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)CCNC(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H26N6O2/c1-15(2)23-10-12-24(13-11-23)18(26)8-9-20-19(27)17-14-25(22-21-17)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,20,27)
• InChIKey: WACRSOCVZILMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(4-isopropyl-1-piperazinyl)-3-oxopropyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.63216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.98358965
• LogD (pH = 7.4): 0.69470614
• Log P: 1.1142633
• Molar Refractivity: 103.9969 cm^3
• Polarizability: 39.798557 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.78
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6