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

• ChemBase ID: 715945
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: n1(c(nnc1CCNC(=O)Cc1cn(cc1)C)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)Cc1ccn(c1)C)C
• InChI: InChI=1S/C16H25N5OS/c1-12(2)11-23-16-19-18-14(21(16)4)5-7-17-15(22)9-13-6-8-20(3)10-13/h6,8,10,12H,5,7,9,11H2,1-4H3,(H,17,22)
• InChIKey: VRDWMCBEOUDFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9636296
• LogD (pH = 7.4): 1.9636861
• Log P: 1.9636868
• Molar Refractivity: 96.4723 cm^3
• Polarizability: 36.1026 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -5.42
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7