ethyl 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 647224
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)OC)OC)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(c(c1)OC)OC)CCCc1ccccc1
• InChI: InChI=1S/C27H33N3O4/c1-4-34-27(31)26-22-19-29(18-21-12-13-24(32-2)25(17-21)33-3)16-14-23(22)30(28-26)15-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-13,17H,4,8,11,14-16,18-19H2,1-3H3
• InChIKey: AAHHZSSEZNGJMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8569112
• LogD (pH = 7.4): 4.4691567
• Log P: 4.4866595
• 摩尔折射率: 144.7111 cm^3
• 极化性: 51.082737 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.94
• LOG S: -5.72
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7