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

• ChemBase ID: 592340
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: n1(c(nnc1CNC(=O)CC)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1cccc(c1)OC)SCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2S/c1-3-20(26)22-15-19-23-24-21(28-13-12-16-8-5-4-6-9-16)25(19)17-10-7-11-18(14-17)27-2/h4-11,14H,3,12-13,15H2,1-2H3,(H,22,26)
• InChIKey: RGOULYYBBFRTLR-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}propanamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}propanamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5584135
• LogD (pH = 7.4): 3.5584276
• Log P: 3.5584283
• Molar Refractivity: 124.2059 cm^3
• Polarizability: 43.897427 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -5.66
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7