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

• ChemBase ID: 845309
• Molecular Formular: C17H16ClFN4OS
• Molecular Mass: 378.8515432
• Monoisotopic Mass: 378.07173805
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)Cc1cccs1
• InChI: InChI=1S/C17H16ClFN4OS/c1-11(7-14-3-2-6-25-14)20-17(24)16-10-23(22-21-16)9-12-4-5-13(19)8-15(12)18/h2-6,8,10-11H,7,9H2,1H3,(H,20,24)
• InChIKey: VTLSEIQPIXDGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.83268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.294207
• LogD (pH = 7.4): 4.294193
• Log P: 4.294207
• Molar Refractivity: 107.342 cm^3
• Polarizability: 35.882706 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -5.59
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6