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

• ChemBase ID: 480278
• Molecular Formular: C22H24N4O2S2
• Molecular Mass: 440.58156
• Monoisotopic Mass: 440.13406803
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H24N4O2S2/c27-21(11-10-19-9-5-13-29-19)23-14-20-24-25-22(30-16-18-8-4-12-28-18)26(20)15-17-6-2-1-3-7-17/h1-3,5-7,9-11,13,18H,4,8,12,14-16H2,(H,23,27)/b11-10+
• InChIKey: MPVBQOJDAWBQFI-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6039124
• LogD (pH = 7.4): 3.6039386
• Log P: 3.6039388
• Molar Refractivity: 123.9787 cm^3
• Polarizability: 46.52221 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -6.11
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9