({5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 727946
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H24N8O/c1-24(2)11-16-21-22-17(25(16)3)12-6-8-26(9-7-12)18(27)13-4-5-14-15(10-13)20-23-19-14/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,20,23)
• InChIKey: ZDAQTNJAPRMTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 8.215643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88828325
• LogD (pH = 7.4): 0.03884345
• Log P: 0.0069668633
• 摩尔折射率: 105.1042 cm^3
• 极化性: 39.42777 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.11
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4