2-fluoro-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase ID: 786386
• Molecular Formular: C18H18FN5OS
• Molecular Mass: 371.4318232
• Monoisotopic Mass: 371.12160944
• SMILES: n1(c(nnc1CCNC(=O)c1c(F)cccc1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2F)nnc1SCc1ccccn1
• InChI: InChI=1S/C18H18FN5OS/c1-24-16(9-11-21-17(25)14-7-2-3-8-15(14)19)22-23-18(24)26-12-13-6-4-5-10-20-13/h2-8,10H,9,11-12H2,1H3,(H,21,25)
• InChIKey: RKMZMMGVDLCJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.260631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9352368
• LogD (pH = 7.4): 1.958767
• Log P: 1.9590766
• Molar Refractivity: 101.2695 cm^3
• Polarizability: 37.435635 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -6.11
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7