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

• ChemBase编号: 569209
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(CN(C(=O)c3cc4c5c([nH]c4cc3)CCCC5)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H22N4O2/c25-8-7-24-19-12-23(11-14(19)10-21-24)20(26)13-5-6-18-16(9-13)15-3-1-2-4-17(15)22-18/h5-6,9-10,22,25H,1-4,7-8,11-12H2
• InChIKey: WZCLVDINNODEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.378834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7197566
• LogD (pH = 7.4): 1.719807
• Log P: 1.7198077
• 摩尔折射率: 111.7704 cm^3
• 极化性: 38.411114 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: 0.75
• LOG S: -2.4
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 3