2-[5-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 843306
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12C(C(=O)N3Cc4c(C3)cnn4CCO)CCCc2c2c([nH]1)cccc2
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N4O2/c25-9-8-24-18-12-23(11-13(18)10-21-24)20(26)16-6-3-5-15-14-4-1-2-7-17(14)22-19(15)16/h1-2,4,7,10,16,22,25H,3,5-6,8-9,11-12H2
• InChIKey: YWKRUFWDJIELIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(2,3,4,9-tetrahydro-1H-carbazol-1-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.372141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4408257
• LogD (pH = 7.4): 1.4408761
• Log P: 1.4408767
• 摩尔折射率: 110.6001 cm^3
• 极化性: 38.705845 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.77
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3