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

• ChemBase编号: 681621
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c12c(nn(c1CCN(C2)Cc1c2OCOc2ccc1)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1OCO2)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-2-30-25(29)23-20-16-27(15-19-9-6-10-22-24(19)32-17-31-22)13-12-21(20)28(26-23)14-11-18-7-4-3-5-8-18/h3-10H,2,11-17H2,1H3
• InChIKey: LKHRNPSCHHBRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1,3-benzodioxol-4-ylmethyl)-1-(2-phenylethyl)-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): 3.4763453
• LogD (pH = 7.4): 3.9688265
• Log P: 3.9806669
• 摩尔折射率: 132.9506 cm^3
• 极化性: 46.67029 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.97
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6