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

• ChemBase ID: 500057
• Molecular Formular: C17H22ClN5OS
• Molecular Mass: 379.90748
• Monoisotopic Mass: 379.12335903
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)/C=C/c1ccccc1Cl)C
• InChI: InChI=1S/C17H22ClN5OS/c1-22(2)10-11-25-17-21-20-15(23(17)3)12-19-16(24)9-8-13-6-4-5-7-14(13)18/h4-9H,10-12H2,1-3H3,(H,19,24)/b9-8+
• InChIKey: RSAZGMPJAKGPFB-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64718693
• LogD (pH = 7.4): 1.1142817
• Log P: 2.1706846
• Molar Refractivity: 107.0454 cm^3
• Polarizability: 39.866524 Å^3
• Polar Surface Area: 63.05 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: 1.39
• LOG S: -4.72
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7