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

• ChemBase ID: 560037
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)C(C)C)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(Cc1ccccc1)NC(=O)C(C)C
• InChI: InChI=1S/C23H28N4O2S/c1-16(2)22(28)24-20(14-17-8-6-5-7-9-17)21-25-26-23(27(21)3)30-15-18-10-12-19(29-4)13-11-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,28)
• InChIKey: IGBPBMVXMBFUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3798604
• LogD (pH = 7.4): 4.3798833
• Log P: 4.3798857
• Molar Refractivity: 123.0414 cm^3
• Polarizability: 46.896408 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: 2.32
• LOG S: -6.31
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7