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

• ChemBase编号: 345097
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(nnc1C1CCN(CC1)CCO)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)CCO
• InChI: InChI=1S/C16H26N6O/c1-3-22-15(12-21-9-6-17-13(21)2)18-19-16(22)14-4-7-20(8-5-14)10-11-23/h6,9,14,23H,3-5,7-8,10-12H2,1-2H3
• InChIKey: VQLACIVKXXTKAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3487606
• LogD (pH = 7.4): -1.7986649
• Log P: -0.57969296
• 摩尔折射率: 91.5654 cm^3
• 极化性: 34.04365 Å^3
• 极化表面积: 72.0 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: 1
• Log P: 0.3
• LOG S: -2.08
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6