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

• ChemBase编号: 402562
• 分子式: C18H25N9O
• 平均质量: 383.4508
• 单一同位素质量: 383.21820647
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2ncnc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1cncn1)Cn1ccnc1C
• InChI: InChI=1S/C18H25N9O/c1-3-27-16(10-25-9-6-20-14(25)2)22-23-18(27)15-4-7-24(8-5-15)17(28)11-26-13-19-12-21-26/h6,9,12-13,15H,3-5,7-8,10-11H2,1-2H3
• InChIKey: ZMAJMETUWHFWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.252068
• LogD (pH = 7.4): -1.4690864
• Log P: -1.2467813
• 摩尔折射率: 117.1207 cm^3
• 极化性: 38.75934 Å^3
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.48
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 6