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

• ChemBase ID: 632241
• Molecular Formular: C17H22FN5O2
• Molecular Mass: 347.3872832
• Monoisotopic Mass: 347.17575319
• SMILES: c1(nnn(c1)CCNC(=O)C(C)(C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(C(C)(C)C)NCCn1nnc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H22FN5O2/c1-17(2,3)16(25)19-8-9-23-11-14(21-22-23)15(24)20-10-12-6-4-5-7-13(12)18/h4-7,11H,8-10H2,1-3H3,(H,19,25)(H,20,24)
• InChIKey: RCDWZPFGXABTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.607061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1689706
• LogD (pH = 7.4): 2.1689472
• Log P: 2.168971
• Molar Refractivity: 102.8465 cm^3
• Polarizability: 34.374588 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -4.3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7