2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]acetamide

• ChemBase ID: 521805
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(C)cccc1)C(CO)CC)N
• Canonical SMILES: CCC(N(C(=O)CSc1[nH]nc(n1)N)Cc1ccccc1C)CO
• InChI: InChI=1S/C16H23N5O2S/c1-3-13(9-22)21(8-12-7-5-4-6-11(12)2)14(23)10-24-16-18-15(17)19-20-16/h4-7,13,22H,3,8-10H2,1-2H3,(H3,17,18,19,20)
• InChIKey: FVAOEIOAAKPXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]acetamide
• Synonyms: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4487295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0471554
• LogD (pH = 7.4): 2.047148
• Log P: 2.0471861
• Molar Refractivity: 98.5348 cm^3
• Polarizability: 36.5558 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.38
• LOG S: -3.78
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 8