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

• ChemBase ID: 373052
• Molecular Formular: C21H22ClFN4O
• Molecular Mass: 400.8769832
• Monoisotopic Mass: 400.14661724
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)Cc1ccccc1
• InChI: InChI=1S/C21H22ClFN4O/c1-2-3-11-26(13-16-7-5-4-6-8-16)21(28)20-15-27(25-24-20)14-17-9-10-18(23)12-19(17)22/h4-10,12,15H,2-3,11,13-14H2,1H3
• InChIKey: JDKASBKGQUOZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2236648
• LogD (pH = 7.4): 5.2236648
• Log P: 5.2236648
• Molar Refractivity: 119.9382 cm^3
• Polarizability: 40.814045 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -5.38
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6