N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 588282
• Molecular Formular: C25H25N5OS2
• Molecular Mass: 475.6289
• Monoisotopic Mass: 475.15005245
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)c1ccccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)Cc2csc(n2)c2ccccc2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C25H25N5OS2/c1-3-12-30-22(28-29-25(30)33-16-19-9-7-8-18(2)13-19)15-26-23(31)14-21-17-32-24(27-21)20-10-5-4-6-11-20/h3-11,13,17H,1,12,14-16H2,2H3,(H,26,31)
• InChIKey: FCWTVAQSWGLIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.034781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.217193
• LogD (pH = 7.4): 5.2173653
• Log P: 5.2173686
• Molar Refractivity: 147.1277 cm^3
• Polarizability: 52.190296 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -7.67
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 10