N-(3-chloro-2-methylphenyl)-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase ID: 314044
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: n1c(n[nH]c1CCC(=O)Nc1c(c(Cl)ccc1)C)CCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21ClN4O/c1-14-16(21)8-5-9-17(14)22-20(26)13-12-19-23-18(24-25-19)11-10-15-6-3-2-4-7-15/h2-9H,10-13H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: GNBKKTYZAZPJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.93311
• LogD (pH = 7.4): 4.9252205
• Log P: 4.9333167
• Molar Refractivity: 106.3241 cm^3
• Polarizability: 39.32014 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -5.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7