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

• ChemBase编号: 391045
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(sc1)C(=O)C)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(c1)C(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C25H27N3O4S/c1-3-32-25(31)23-20-15-27(24(30)19-14-22(17(2)29)33-16-19)13-11-21(20)28(26-23)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3
• InChIKey: BTGNFXCVSNGGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763345
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6291265
• LogD (pH = 7.4): 3.6291268
• Log P: 3.6291268
• 摩尔折射率: 139.4065 cm^3
• 极化性: 48.0446 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -6.57
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 7