(3R,4R)-4-ethyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol

• ChemBase编号: 542901
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc(n[nH]1)c1ncccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C16H20N4O3/c1-2-16(23)6-8-20(10-14(16)21)15(22)13-9-12(18-19-13)11-5-3-4-7-17-11/h3-5,7,9,14,21,23H,2,6,8,10H2,1H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: MXEWSGNVQGLBFJ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.826912
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.12732251
• LogD (pH = 7.4): 0.11198375
• Log P: 0.12754092
• 摩尔折射率: 84.7136 cm^3
• 极化性: 33.44805 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -1.8
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3