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

• ChemBase编号: 352717
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1n[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-2-33-25(32)23-19-16-29(24(31)22-18-10-6-7-11-20(18)26-27-22)14-13-21(19)30(28-23)15-12-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,26,27)
• InChIKey: MHIHCDNWCVRZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indazole-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indazole-3-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indazol-3-ylcarbonyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.192531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4229324
• LogD (pH = 7.4): 3.4222589
• Log P: 3.4229414
• 摩尔折射率: 137.1559 cm^3
• 极化性: 48.072643 Å^3
• 极化表面积: 93.11 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: 1
• Log P: 4.08
• LOG S: -7.11
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5