ethyl 5-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 480609
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C22H28N4O2/c1-4-28-22(27)21-18-14-25(10-9-20(18)26(24-21)12-15(2)3)13-16-11-23-19-8-6-5-7-17(16)19/h5-8,11,15,23H,4,9-10,12-14H2,1-3H3
• InChIKey: QDJAGHUAHWSETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-3-ylmethyl)-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.972975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.212038
• LogD (pH = 7.4): 3.5516503
• Log P: 3.6873643
• 摩尔折射率: 122.6468 cm^3
• 极化性: 43.58093 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.1
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4