N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide

• ChemBase ID: 488970
• Molecular Formular: C21H22FN5O2S
• Molecular Mass: 427.4950832
• Monoisotopic Mass: 427.14782419
• SMILES: n1(c(nnc1CCNC(=O)c1ncccc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(CCNC(=O)c2ccccn2)nnc1SCC1CCCO1
• InChI: InChI=1S/C21H22FN5O2S/c22-16-7-1-2-9-18(16)27-19(10-12-24-20(28)17-8-3-4-11-23-17)25-26-21(27)30-14-15-6-5-13-29-15/h1-4,7-9,11,15H,5-6,10,12-14H2,(H,24,28)
• InChIKey: ZGFGJESFMJCABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}pyridine-2-carboxamide
• Synonyms: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6671348
• LogD (pH = 7.4): 2.6671774
• Log P: 2.667178
• Molar Refractivity: 125.2143 cm^3
• Polarizability: 43.687252 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -6.57
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8