1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 321099
• Molecular Formular: C19H18ClFN4O
• Molecular Mass: 372.8238232
• Monoisotopic Mass: 372.11531712
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H18ClFN4O/c1-13-3-5-14(6-4-13)10-24(2)19(26)18-12-25(23-22-18)11-15-7-8-16(21)9-17(15)20/h3-9,12H,10-11H2,1-2H3
• InChIKey: IILRMJAODFBREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-methyl-N-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.413187
• LogD (pH = 7.4): 4.413187
• Log P: 4.413187
• Molar Refractivity: 111.1058 cm^3
• Polarizability: 37.072704 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -4.74
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5