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

• ChemBase ID: 733450
• Molecular Formular: C28H29FN4O4S
• Molecular Mass: 536.6176632
• Monoisotopic Mass: 536.18935465
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1c(c(c(cc1)OC)OC)OC)Cc1ccccc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C28H29FN4O4S/c1-33-26(31-32-28(33)38-17-19-12-8-9-13-21(19)29)22(16-18-10-6-5-7-11-18)30-27(34)20-14-15-23(35-2)25(37-4)24(20)36-3/h5-15,22H,16-17H2,1-4H3,(H,30,34)
• InChIKey: BYUYFPSUKFWFFA-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]-2,3,4-trimethoxybenzamide
• IUPAC Traditional name: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-2,3,4-trimethoxybenzamide
• Synonyms: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2,3,4-trimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.8178725
• LogD (pH = 7.4): 4.817897
• Log P: 4.8178973
• Molar Refractivity: 147.6533 cm^3
• Polarizability: 55.472942 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.34
• LOG S: -7.41
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 8