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

• ChemBase编号: 423627
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]ccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C17H26N6O2/c1-21(10-11-24)12-15-19-20-16(22(15)2)13-5-8-23(9-6-13)17(25)14-4-3-7-18-14/h3-4,7,13,18,24H,5-6,8-12H2,1-2H3
• InChIKey: IDJBDZZCPQXHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7414124
• LogD (pH = 7.4): -0.90107185
• Log P: -0.866894
• 摩尔折射率: 98.0327 cm^3
• 极化性: 36.184875 Å^3
• 极化表面积: 90.28 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: 2
• Log P: -1.59
• LOG S: -1.68
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 6