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

• ChemBase ID: 378791
• Molecular Formular: C23H22N4O3S
• Molecular Mass: 434.51078
• Monoisotopic Mass: 434.14126158
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1cocc1
• InChI: InChI=1S/C23H22N4O3S/c1-29-20-9-5-8-19(14-20)27-21(15-24-22(28)18-10-12-30-16-18)25-26-23(27)31-13-11-17-6-3-2-4-7-17/h2-10,12,14,16H,11,13,15H2,1H3,(H,24,28)
• InChIKey: ITYRSYPSEZKXGT-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}furan-3-carboxamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide
• Synonyms: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8522975
• LogD (pH = 7.4): 3.852312
• Log P: 3.8523123
• Molar Refractivity: 132.7629 cm^3
• Polarizability: 46.460094 Å^3
• Polar Surface Area: 82.18 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: 3.15
• LOG S: -6.48
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8