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

• ChemBase ID: 529585
• Molecular Formular: C15H20FN5O
• Molecular Mass: 305.3506032
• Monoisotopic Mass: 305.16518851
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1nnn(c1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C15H20FN5O/c1-19(2)8-9-20(3)15(22)14-11-21(18-17-14)10-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3
• InChIKey: LXOFROVEGWEJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.26477
• LogD (pH = 7.4): 0.4905464
• Log P: 1.5898924
• Molar Refractivity: 94.6663 cm^3
• Polarizability: 30.891758 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.19
• LOG S: -2.58
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6