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

• ChemBase ID: 546874
• Molecular Formular: C17H22N4O2S2
• Molecular Mass: 378.51218
• Monoisotopic Mass: 378.11841796
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1sccc1)SCC1OCCC1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C17H22N4O2S2/c1-21-15(19-20-17(21)25-12-13-4-2-10-23-13)8-9-18-16(22)7-6-14-5-3-11-24-14/h3,5-7,11,13H,2,4,8-10,12H2,1H3,(H,18,22)/b7-6+
• InChIKey: TUKGHLBLVOQDGL-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1164222
• LogD (pH = 7.4): 2.1164777
• Log P: 2.1164784
• Molar Refractivity: 104.0655 cm^3
• Polarizability: 38.799557 Å^3
• Polar Surface Area: 69.04 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: 0.94
• LOG S: -5.95
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8