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

• ChemBase编号: 525105
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C24H25N5O2/c1-2-31-24(30)23-20-16-28(14-17-13-26-21-9-4-3-8-19(17)21)12-10-22(20)29(27-23)15-18-7-5-6-11-25-18/h3-9,11,13,26H,2,10,12,14-16H2,1H3
• InChIKey: HCBHHLFXAPWZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indol-3-ylmethyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indol-3-ylmethyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-3-ylmethyl)-1-(2-pyridinylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5538296
• LogD (pH = 7.4): 2.9053879
• Log P: 3.0313337
• 摩尔折射率: 130.8361 cm^3
• 极化性: 46.749218 Å^3
• 极化表面积: 76.04 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: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.59
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5