1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 636562
• Molecular Formular: C19H17F2N5O2S
• Molecular Mass: 417.4323864
• Monoisotopic Mass: 417.10710225
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H17F2N5O2S/c20-14-3-1-4-15(21)13(14)11-26-12-16(22-23-26)18(27)24-6-8-25(9-7-24)19(28)17-5-2-10-29-17/h1-5,10,12H,6-9,11H2
• InChIKey: SKBDZRLCVQLOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-thienylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5550194
• LogD (pH = 7.4): 2.5550196
• Log P: 2.5550196
• Molar Refractivity: 114.7453 cm^3
• Polarizability: 37.774113 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -3.91
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4