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

• ChemBase编号: 782419
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c12c(nn(c1CCN(C2)CC(Cc1cc2c(OCO2)cc1)C)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CC(Cc1ccc2c(c1)OCO2)C)CC1CC1
• InChI: InChI=1S/C24H31N3O4/c1-3-29-24(28)23-19-14-26(9-8-20(19)27(25-23)13-17-4-5-17)12-16(2)10-18-6-7-21-22(11-18)31-15-30-21/h6-7,11,16-17H,3-5,8-10,12-15H2,1-2H3
• InChIKey: NFXBTQOBPUDCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(cyclopropylmethyl)-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): 1.8574724
• LogD (pH = 7.4): 3.4937441
• Log P: 3.8463125
• 摩尔折射率: 129.3526 cm^3
• 极化性: 45.567234 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.56
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7