2-[5-(2,3-dimethylquinoxaline-6-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 548256
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(CN(C(=O)c3cc4nc(c(nc4cc3)C)C)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H19N5O2/c1-11-12(2)21-16-7-13(3-4-15(16)20-11)18(25)22-9-14-8-19-23(5-6-24)17(14)10-22/h3-4,7-8,24H,5-6,9-10H2,1-2H3
• InChIKey: NUSOLUVLYLOVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dimethylquinoxaline-6-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,3-dimethylquinoxaline-6-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0068556075
• LogD (pH = 7.4): -0.006730873
• Log P: -0.0067292782
• 摩尔折射率: 103.7456 cm^3
• 极化性: 35.98875 Å^3
• 极化表面积: 84.14 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: 1
• Log P: -0.81
• LOG S: -2.28
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3