(3R,4R)-4-ethyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3,4-diol

• ChemBase编号: 708168
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)c2n(nc1)CCCC2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C15H23N3O3/c1-2-15(21)6-8-17(10-13(15)19)14(20)11-9-16-18-7-4-3-5-12(11)18/h9,13,19,21H,2-8,10H2,1H3/t13-,15-/m1/s1
• InChIKey: PUCZUZAIWMNRRS-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17695622
• LogD (pH = 7.4): -0.17691916
• Log P: -0.17691822
• 摩尔折射率: 90.3599 cm^3
• 极化性: 29.911955 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.46
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2