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

• ChemBase ID: 398605
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H21FN4O/c22-19-9-5-4-8-18(19)14-26-15-20(23-24-26)21(27)25(13-17-10-11-17)12-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2
• InChIKey: ORHDDABROYYOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.076298
• LogD (pH = 7.4): 4.076298
• Log P: 4.076298
• Molar Refractivity: 113.2018 cm^3
• Polarizability: 38.190716 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -4.14
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7