N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-propanamidobenzamide

• ChemBase ID: 560426
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(NC(CCn1ncnc1)c1ccccc1)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C21H23N5O2/c1-2-20(27)24-18-10-6-9-17(13-18)21(28)25-19(16-7-4-3-5-8-16)11-12-26-15-22-14-23-26/h3-10,13-15,19H,2,11-12H2,1H3,(H,24,27)(H,25,28)
• InChIKey: OEQAOFJXGUIGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-propanamidobenzamide
• Synonyms: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3728247
• LogD (pH = 7.4): 2.3730664
• Log P: 2.3730695
• Molar Refractivity: 120.8377 cm^3
• Polarizability: 40.519234 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -4.08
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8