ethyl 5-(2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 438647
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O4/c1-6-29-20(26)19-17-14-24(21(27)22(2,3)4)11-10-18(17)25(23-19)13-15-8-7-9-16(12-15)28-5/h7-9,12H,6,10-11,13-14H2,1-5H3
• InChIKey: OVXBDMUFADWWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,2-dimethylpropanoyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2130582
• LogD (pH = 7.4): 3.2130587
• Log P: 3.2130587
• 摩尔折射率: 122.2529 cm^3
• 极化性: 42.50592 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.16
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4