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

• ChemBase ID: 711706
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1cnn(c1)CCCNC(=O)CC(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)NCCCn1cncn1
• InChI: InChI=1S/C21H24N4O/c1-17-8-10-19(11-9-17)20(18-6-3-2-4-7-18)14-21(26)23-12-5-13-25-16-22-15-24-25/h2-4,6-11,15-16,20H,5,12-14H2,1H3,(H,23,26)
• InChIKey: WVUXODIDKQEOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.679506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0093167
• LogD (pH = 7.4): 3.0095587
• Log P: 3.0095618
• Molar Refractivity: 115.4022 cm^3
• Polarizability: 39.46692 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.47
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8