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

• ChemBase编号: 683322
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncn[nH]2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C15H24N8O2/c1-21(7-8-24)9-12-18-20-14(22(12)2)11-3-5-23(6-4-11)15(25)13-16-10-17-19-13/h10-11,24H,3-9H2,1-2H3,(H,16,17,19)
• InChIKey: LQMDFNYNCDHTRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.5467434
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8228872
• LogD (pH = 7.4): -3.0084746
• Log P: -2.569731
• 摩尔折射率: 95.7351 cm^3
• 极化性: 34.485363 Å^3
• 极化表面积: 116.06 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: 2
• Log P: -1.75
• LOG S: -1.56
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 6