(2E)-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 499088
• Molecular Formular: C17H21N5O2S2
• Molecular Mass: 391.51094
• Monoisotopic Mass: 391.11366694
• SMILES: c1(nnn(c1)CCCNC(=O)/C=C/c1sccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H21N5O2S2/c23-16(5-4-14-3-1-10-26-14)18-6-2-7-22-13-15(19-20-22)17(24)21-8-11-25-12-9-21/h1,3-5,10,13H,2,6-9,11-12H2,(H,18,23)/b5-4+
• InChIKey: TZTPXQWXNCHNDT-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-3-(2-thienyl)-N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4193667
• LogD (pH = 7.4): 1.4193674
• Log P: 1.4193674
• Molar Refractivity: 116.7434 cm^3
• Polarizability: 39.20596 Å^3
• Polar Surface Area: 80.12 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: 1.13
• LOG S: -5.47
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7