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

• ChemBase ID: 555990
• Molecular Formular: C26H29N5O2S
• Molecular Mass: 475.60576
• Monoisotopic Mass: 475.20419619
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)Cc1cn(cc1)C)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(NC(=O)Cc1ccn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c1-30-14-13-21(17-30)16-24(32)27-23(15-19-7-5-4-6-8-19)25-28-29-26(31(25)2)34-18-20-9-11-22(33-3)12-10-20/h4-14,17,23H,15-16,18H2,1-3H3,(H,27,32)
• InChIKey: NLKPNXROTIMPCD-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-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-[1-(5-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-(1-{5-[(4-methoxybenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2742386
• LogD (pH = 7.4): 4.2742615
• Log P: 4.2742634
• Molar Refractivity: 138.2174 cm^3
• Polarizability: 52.27391 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -6.95
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 9