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

• ChemBase ID: 459744
• Molecular Formular: C18H18ClN5O
• Molecular Mass: 355.82142
• Monoisotopic Mass: 355.1199879
• SMILES: n1c([nH]nc1CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)N
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H18ClN5O/c19-14-8-4-7-13(9-14)15(12-5-2-1-3-6-12)10-17(25)21-11-16-22-18(20)24-23-16/h1-9,15H,10-11H2,(H,21,25)(H3,20,22,23,24)
• InChIKey: LKZDPIWAYLUDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2639434
• LogD (pH = 7.4): 3.236828
• Log P: 3.280151
• Molar Refractivity: 99.2924 cm^3
• Polarizability: 37.01904 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.14
• LOG S: -3.62
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6