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

• ChemBase ID: 336909
• Molecular Formular: C24H29N5O3S
• Molecular Mass: 467.58376
• Monoisotopic Mass: 467.19911081
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1c1cccc(c1)OC)SCCN(C)C
• InChI: InChI=1S/C24H29N5O3S/c1-28(2)14-15-33-24-27-26-22(29(24)19-6-5-7-21(16-19)32-4)17-25-23(30)13-10-18-8-11-20(31-3)12-9-18/h5-13,16H,14-15,17H2,1-4H3,(H,25,30)/b13-10+
• InChIKey: DOKVFQKGHUJUIH-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11320985
• LogD (pH = 7.4): 1.8776754
• Log P: 2.9092557
• Molar Refractivity: 145.2639 cm^3
• Polarizability: 51.531292 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.48
• LOG S: -5.21
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8