N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide

• ChemBase ID: 326175
• Molecular Formular: C24H22FN5O3S
• Molecular Mass: 479.5265832
• Monoisotopic Mass: 479.14273881
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1OC)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1C(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1)OC
• InChI: InChI=1S/C24H22FN5O3S/c1-32-19-4-3-5-20(33-2)22(19)23(31)27-14-21-28-29-24(34-15-16-10-12-26-13-11-16)30(21)18-8-6-17(25)7-9-18/h3-13H,14-15H2,1-2H3,(H,27,31)
• InChIKey: KVNMFIIBJJXXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide
• IUPAC Traditional name: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide
• Synonyms: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,6-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0788693
• LogD (pH = 7.4): 3.189104
• Log P: 3.190764
• Molar Refractivity: 140.0172 cm^3
• Polarizability: 49.125614 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.18
• LOG S: -6.56
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7