2-(2-ethyl-1H-imidazol-1-yl)-1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 538605
• 分子式: C20H28N8O
• 平均质量: 396.48932
• 单一同位素质量: 396.23860756
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2c(ncc2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C20H28N8O/c1-3-17-21-9-13-26(17)15-19(29)25-11-6-16(7-12-25)20-24-23-18(28(20)4-2)14-27-10-5-8-22-27/h5,8-10,13,16H,3-4,6-7,11-12,14-15H2,1-2H3
• InChIKey: IPCXRXOQCVFLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(2-ethylimidazol-1-yl)ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8424536
• LogD (pH = 7.4): -0.03498834
• Log P: 0.14027414
• 摩尔折射率: 122.5735 cm^3
• 极化性: 41.443615 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.59
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 7