3-(4-hydroxyphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide

• ChemBase ID: 537755
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1cnn(c1)CCCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C18H18N4O2/c23-17-7-5-14(6-8-17)15-3-1-4-16(11-15)18(24)20-9-2-10-22-13-19-12-21-22/h1,3-8,11-13,23H,2,9-10H2,(H,20,24)
• InChIKey: UQFJCOAUHOTEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
• Synonyms: 4'-hydroxy-N-[3-(1H-1,2,4-triazol-1-yl)propyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9939793
• LogD (pH = 7.4): 1.9927524
• Log P: 1.9942433
• Molar Refractivity: 104.1821 cm^3
• Polarizability: 35.749306 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -2.9
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6