3-(2-chlorophenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 505732
• Molecular Formular: C19H19ClN4O
• Molecular Mass: 354.83336
• Monoisotopic Mass: 354.12473893
• SMILES: n1nc([nH]c1CNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCc1nnc([nH]1)C
• InChI: InChI=1S/C19H19ClN4O/c1-13-22-18(24-23-13)12-21-19(25)11-16(14-7-3-2-4-8-14)15-9-5-6-10-17(15)20/h2-10,16H,11-12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: RYQYZRZMBWZLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(2-chlorophenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3382363
• LogD (pH = 7.4): 2.3384862
• Log P: 2.3389466
• Molar Refractivity: 99.6852 cm^3
• Polarizability: 37.652534 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -5.22
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6