ethyl 1-ethyl-5-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 571205
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c12c(nn(c1CCN(C(=O)C1c3[nH]c4c(c3CCC1)cccc4)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCc2c1[nH]c1c2cccc1)CC
• InChI: InChI=1S/C24H28N4O3/c1-3-28-20-12-13-27(14-18(20)22(26-28)24(30)31-4-2)23(29)17-10-7-9-16-15-8-5-6-11-19(15)25-21(16)17/h5-6,8,11,17,25H,3-4,7,9-10,12-14H2,1-2H3
• InChIKey: MUCBNWZOFHRULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(2,3,4,9-tetrahydro-1H-carbazol-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 16.666056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0938816
• LogD (pH = 7.4): 3.0938816
• Log P: 3.0938816
• 摩尔折射率: 130.3237 cm^3
• 极化性: 46.20584 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.76
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 2