ethyl 5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 539658
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(c(c1)OC)OCO2)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc(OC)c2c(c1)OCO2)CC=C
• InChI: InChI=1S/C21H25N3O5/c1-4-7-24-16-6-8-23(12-15(16)19(22-24)21(25)27-5-2)11-14-9-17(26-3)20-18(10-14)28-13-29-20/h4,9-10H,1,5-8,11-13H2,2-3H3
• InChIKey: ZJWMJTTWEHGTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0708418
• LogD (pH = 7.4): 2.530556
• Log P: 2.5411112
• 摩尔折射率: 119.2089 cm^3
• 极化性: 41.382812 Å^3
• 极化表面积: 75.05 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: 8
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.01
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5