N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-2-yl]acetamide

• ChemBase ID: 606777
• Molecular Formular: C16H24N8O2
• Molecular Mass: 360.41416
• Monoisotopic Mass: 360.20222205
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCN(CC1)CCn1cncn1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H24N8O2/c1-13(25)21-15(8-14-9-17-10-19-14)16(26)23-5-2-22(3-6-23)4-7-24-12-18-11-20-24/h9-12,15H,2-8H2,1H3,(H,17,19)(H,21,25)/t15-/m0/s1
• InChIKey: WGIXUGBAOIMCMF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-2-yl]acetamide
• Synonyms: N-((1S)-1-(1H-imidazol-4-ylmethyl)-2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 112.04 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: -1.98
• LOG S: -1.45

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.314908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9380136
• LogD (pH = 7.4): -2.257936
• Log P: -2.1615946
• Molar Refractivity: 106.7693 cm^3
• Polarizability: 36.135937 Å^3
• Polar Surface Area: 112.04 Å^2