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

• ChemBase编号: 499128
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCO2)cc1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCO2)CCCc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-2-31-26(30)25-21-17-28(16-20-10-11-23-24(15-20)33-18-32-23)14-12-22(21)29(27-25)13-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-11,15H,2,6,9,12-14,16-18H2,1H3
• InChIKey: FMBIEVIAGHPBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8259459
• LogD (pH = 7.4): 4.409255
• Log P: 4.4252357
• 摩尔折射率: 137.5516 cm^3
• 极化性: 48.511425 Å^3
• 极化表面积: 65.82 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.31
• 极化表面积: 65.82 Å^2