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编号: 606777
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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)

理论计算性质

Provided by Chembridge

• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.45

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.314908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9380136
• LogD (pH = 7.4): -2.257936
• Log P: -2.1615946
• 摩尔折射率: 106.7693 cm^3
• 极化性: 36.135937 Å^3
• 极化表面积: 112.04 Å^2