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

• ChemBase编号: 710341
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc[nH]2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ncc[nH]1)C
• InChI: InChI=1S/C16H25N7O2/c1-21(9-10-24)11-13-19-20-15(22(13)2)12-3-7-23(8-4-12)16(25)14-17-5-6-18-14/h5-6,12,24H,3-4,7-11H2,1-2H3,(H,17,18)
• InChIKey: MNWFYPIGSWXKIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.825447
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4845302
• LogD (pH = 7.4): -1.6434783
• Log P: -1.6077044
• 摩尔折射率: 95.8284 cm^3
• 极化性: 35.32973 Å^3
• 极化表面积: 103.17 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: 6
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.1
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 6