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

• ChemBase编号: 708361
• 分子式: C18H26ClN5O3
• 平均质量: 395.88374
• 单一同位素质量: 395.1724174
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n(nc1C)C)Cl)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1c(C)nn(c1Cl)C)C(=O)OCC
• InChI: InChI=1S/C18H26ClN5O3/c1-5-27-18(25)16-14-11-23(10-13-12(2)20-22(3)17(13)19)7-6-15(14)24(21-16)8-9-26-4/h5-11H2,1-4H3
• InChIKey: WMBVOJLDCYTSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9130115
• LogD (pH = 7.4): 1.1710908
• Log P: 1.1756092
• 摩尔折射率: 127.1604 cm^3
• 极化性: 39.542515 Å^3
• 极化表面积: 74.41 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: 2.0
• LOG S: -3.65
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5