1-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 428309
• Molecular Formular: C16H21FN4O2
• Molecular Mass: 320.3619432
• Monoisotopic Mass: 320.16485415
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)Cc1ccccc1F)C(C)C
• InChI: InChI=1S/C16H21FN4O2/c1-12(2)21(8-9-23-3)16(22)15-11-20(19-18-15)10-13-6-4-5-7-14(13)17/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: VNTPGMWKBNJSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-isopropyl-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-isopropyl-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.297655
• LogD (pH = 7.4): 2.2976553
• Log P: 2.2976553
• Molar Refractivity: 96.8581 cm^3
• Polarizability: 31.923552 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -2.44
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5