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

• ChemBase编号: 398127
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2cncc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1ccnc1)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8O/c1-3-27-17(12-26-11-7-21-15(26)2)22-23-19(27)16-4-8-25(9-5-16)18(28)13-24-10-6-20-14-24/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3
• InChIKey: ITJJMXJVRQCNGN-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-imidazol-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-(imidazol-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-imidazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4118083
• LogD (pH = 7.4): -1.164595
• Log P: -0.88291574
• 摩尔折射率: 106.8947 cm^3
• 极化性: 39.615326 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -3.02
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6