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

• ChemBase编号: 773337
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2cnccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cccnc1)Cn1cncn1
• InChI: InChI=1S/C19H24N8O/c1-2-27-17(12-26-14-21-13-22-26)23-24-19(27)16-5-8-25(9-6-16)18(28)10-15-4-3-7-20-11-15/h3-4,7,11,13-14,16H,2,5-6,8-10,12H2,1H3
• InChIKey: AKIODZOZJJCCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6143594
• LogD (pH = 7.4): -0.534111
• Log P: -0.5329596
• 摩尔折射率: 117.8946 cm^3
• 极化性: 39.24706 Å^3
• 极化表面积: 94.62 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: -0.54
• LOG S: -1.52
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6