N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 427119
• Molecular Formular: C23H23N5O2S2
• Molecular Mass: 465.59102
• Monoisotopic Mass: 465.129317
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2csc(n2)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C23H23N5O2S2/c1-16-25-20(15-32-16)22(29)24-14-21-26-27-23(31-12-11-17-7-4-3-5-8-17)28(21)18-9-6-10-19(13-18)30-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,29)
• InChIKey: MNHVYICOQOMXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46039
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.879757
• LogD (pH = 7.4): 3.8797743
• Log P: 3.8797746
• Molar Refractivity: 139.5266 cm^3
• Polarizability: 49.145866 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.92
• LOG S: -7.46
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8