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

• ChemBase ID: 366120
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCc1ncccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C21H25N5O2S/c1-26-19(24-25-21(26)29-15-17-8-5-6-13-22-17)12-14-23-20(27)11-10-16-7-3-4-9-18(16)28-2/h3-9,13H,10-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: AWVKRSLVHDDAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0595977
• LogD (pH = 7.4): 2.0831285
• Log P: 2.0834374
• Molar Refractivity: 116.1687 cm^3
• Polarizability: 44.161976 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.05
• LOG S: -5.96
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9