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

• ChemBase编号: 413141
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1(c(nnc1C1CCN(CC1)CCO)Cn1c(ncc1)C)C
• Canonical SMILES: OCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C15H24N6O/c1-12-16-5-8-21(12)11-14-17-18-15(19(14)2)13-3-6-20(7-4-13)9-10-22/h5,8,13,22H,3-4,6-7,9-11H2,1-2H3
• InChIKey: OWICKJLLAORRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-methyl-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-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanol
• 别名: 2-(4-{4-methyl-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): -4.7071986
• LogD (pH = 7.4): -2.1572416
• Log P: -0.9365009
• 摩尔折射率: 86.8168 cm^3
• 极化性: 32.207428 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.52
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5