N-[(2-chlorophenyl)methyl]-1-(diphenylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 489505
• Molecular Formular: C24H21ClN4O
• Molecular Mass: 416.90274
• Monoisotopic Mass: 416.14038899
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C24H21ClN4O/c1-28(16-20-14-8-9-15-21(20)25)24(30)22-17-29(27-26-22)23(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,17,23H,16H2,1H3
• InChIKey: ZBLFQGRVGNIMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-(diphenylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-(diphenylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-chlorobenzyl)-1-(diphenylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5413036
• LogD (pH = 7.4): 5.541304
• Log P: 5.541304
• Molar Refractivity: 130.131 cm^3
• Polarizability: 45.18236 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.41
• LOG S: -6.08
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6