N-(2,5-difluorophenyl)-3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase ID: 413462
• Molecular Formular: C14H11F2N5OS
• Molecular Mass: 335.3318464
• Monoisotopic Mass: 335.06523744
• SMILES: c1(nnn(c1)CCC(=O)Nc1cc(ccc1F)F)c1nccs1
• Canonical SMILES: O=C(Nc1cc(F)ccc1F)CCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C14H11F2N5OS/c15-9-1-2-10(16)11(7-9)18-13(22)3-5-21-8-12(19-20-21)14-17-4-6-23-14/h1-2,4,6-8H,3,5H2,(H,18,22)
• InChIKey: WWOXZRBMQPLLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-3-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]propanamide
• Synonyms: N-(2,5-difluorophenyl)-3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6549225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.524319
• LogD (pH = 7.4): 2.524322
• Log P: 2.5243452
• Molar Refractivity: 102.7505 cm^3
• Polarizability: 30.16991 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.55
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5