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

• ChemBase编号: 598810
• 分子式: C20H24ClN3O5
• 平均质量: 421.87466
• 单一同位素质量: 421.14044856
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cc2OCOc2cc1Cl)C(=O)OCC
• InChI: InChI=1S/C20H24ClN3O5/c1-3-27-20(25)19-14-11-23(5-4-16(14)24(22-19)6-7-26-2)10-13-8-17-18(9-15(13)21)29-12-28-17/h8-9H,3-7,10-12H2,1-2H3
• InChIKey: UIMREDNJKAFPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-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): 2.296081
• LogD (pH = 7.4): 2.5208313
• Log P: 2.5246017
• 摩尔折射率: 119.4313 cm^3
• 极化性: 41.64958 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: 3.08
• LOG S: -2.85
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5