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

• ChemBase ID: 681394
• Molecular Formular: C20H21FN4O3S
• Molecular Mass: 416.4691432
• Monoisotopic Mass: 416.13183977
• SMILES: n1(c(nnc1CNC(=O)c1cc(c(cc1)OC)OC)SCc1ccc(F)cc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O3S/c1-25-18(23-24-20(25)29-12-13-4-7-15(21)8-5-13)11-22-19(26)14-6-9-16(27-2)17(10-14)28-3/h4-10H,11-12H2,1-3H3,(H,22,26)
• InChIKey: VTTSNARIAFVINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7504487
• LogD (pH = 7.4): 2.7504773
• Log P: 2.7504778
• Molar Refractivity: 112.0772 cm^3
• Polarizability: 41.551357 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -6.05
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6