3-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide

• ChemBase ID: 450143
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: n1nn(cc1c1cc(C#N)ccc1)CCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C20H19N5O/c1-14-6-7-15(2)18(10-14)22-20(26)8-9-25-13-19(23-24-25)17-5-3-4-16(11-17)12-21/h3-7,10-11,13H,8-9H2,1-2H3,(H,22,26)
• InChIKey: JHPZYWCKSAGLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-[4-(3-cyanophenyl)-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
• Synonyms: 3-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0855417
• LogD (pH = 7.4): 4.0855427
• Log P: 4.0855427
• Molar Refractivity: 112.9479 cm^3
• Polarizability: 38.897163 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -5.01
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 5