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

• ChemBase ID: 529419
• Molecular Formular: C23H23FN4O4S
• Molecular Mass: 470.5165232
• Monoisotopic Mass: 470.14240446
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C23H23FN4O4S/c24-17-5-1-2-6-18(17)28-21(26-27-23(28)33-13-16-4-3-11-30-16)9-10-25-22(29)15-7-8-19-20(12-15)32-14-31-19/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,25,29)
• InChIKey: RPKVINPBISLUCD-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}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614561
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1222076
• LogD (pH = 7.4): 3.1222332
• Log P: 3.1222334
• Molar Refractivity: 133.5101 cm^3
• Polarizability: 47.07653 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.93
• LOG S: -6.41
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8