ethyl 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate

• ChemBase编号: 788266
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c12c(CN(C2)c2ncc(C(=O)OCC)cc2)cnn1CCO
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1Cc2c(C1)cnn2CCO
• InChI: InChI=1S/C15H18N4O3/c1-2-22-15(21)11-3-4-14(16-7-11)18-9-12-8-17-19(5-6-20)13(12)10-18/h3-4,7-8,20H,2,5-6,9-10H2,1H3
• InChIKey: WJYQIFUIMRODTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylate
• 别名: ethyl 6-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]nicotinate

理论计算性质

JChem

• 极化性: 30.454851 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.394797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9187731
• LogD (pH = 7.4): 0.95138615
• Log P: 0.9518193
• 摩尔折射率: 93.6575 cm^3

Provided by Chembridge

• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.93