(2E)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 441893
• Molecular Formular: C18H19N5OS2
• Molecular Mass: 385.50636
• Monoisotopic Mass: 385.10310225
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1sccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H19N5OS2/c1-23-16(9-11-20-17(24)8-7-15-6-4-12-25-15)21-22-18(23)26-13-14-5-2-3-10-19-14/h2-8,10,12H,9,11,13H2,1H3,(H,20,24)/b8-7+
• InChIKey: QZRQSNXKRKXAHI-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2106733
• LogD (pH = 7.4): 2.2342045
• Log P: 2.2345135
• Molar Refractivity: 107.6887 cm^3
• Polarizability: 40.139782 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -6.52
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8