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

• ChemBase编号: 852158
• 分子式: C17H24N10O
• 平均质量: 384.43886
• 单一同位素质量: 384.21345544
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nnnc2C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1nnnc1C)Cn1cncc1
• InChI: InChI=1S/C17H24N10O/c1-3-26-15(10-24-9-6-18-12-24)20-21-17(26)14-4-7-25(8-5-14)16(28)11-27-13(2)19-22-23-27/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3
• InChIKey: ZILZIHVYLTYVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1341238
• LogD (pH = 7.4): -1.669365
• Log P: -1.6086559
• 摩尔折射率: 116.5198 cm^3
• 极化性: 37.935375 Å^3
• 极化表面积: 112.44 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: 7
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.42
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 6