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

• ChemBase ID: 841290
• Molecular Formular: C27H27FN4O3S
• Molecular Mass: 506.5916832
• Monoisotopic Mass: 506.17878996
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1cc(c(cc1)OC)OC)Cc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C27H27FN4O3S/c1-32-25(30-31-27(32)36-17-20-11-7-8-12-21(20)28)22(15-18-9-5-4-6-10-18)29-26(33)19-13-14-23(34-2)24(16-19)35-3/h4-14,16,22H,15,17H2,1-3H3,(H,29,33)
• InChIKey: HTSMGADUTRCKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9755435
• LogD (pH = 7.4): 4.9755683
• Log P: 4.9755683
• Molar Refractivity: 141.1901 cm^3
• Polarizability: 52.935562 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -7.26
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8