ethyl 5-benzoyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 600821
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C17H19N3O3/c1-3-23-17(22)15-13-11-20(10-9-14(13)19(2)18-15)16(21)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3
• InChIKey: MRPQKGXWFACJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-benzoyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-benzoyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-benzoyl-1-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7008946
• LogD (pH = 7.4): 1.7008948
• Log P: 1.7008948
• 摩尔折射率: 98.1452 cm^3
• 极化性: 32.414883 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -4.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2