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

• ChemBase编号: 489433
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c12c(nn(c1CCN(C(=O)c1sc(cc1)C(=O)C)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C17H19N3O4S/c1-4-24-17(23)15-11-9-20(8-7-12(11)19(3)18-15)16(22)14-6-5-13(25-14)10(2)21/h5-6H,4,7-9H2,1-3H3
• InChIKey: TVBPJUMQGOYUIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3038629
• LogD (pH = 7.4): 1.3038632
• Log P: 1.3038632
• 摩尔折射率: 105.222 cm^3
• 极化性: 34.935116 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.36
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3