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

• ChemBase编号: 454864
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1[nH]ccn1)CCc1ccccc1
• InChI: InChI=1S/C27H27N5O3/c1-2-35-27(34)24-22-18-31(26(33)21-11-7-6-10-20(21)25-28-14-15-29-25)16-13-23(22)32(30-24)17-12-19-8-4-3-5-9-19/h3-11,14-15H,2,12-13,16-18H2,1H3,(H,28,29)
• InChIKey: MCMCPOUWKONHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(1H-imidazol-2-yl)benzoyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(1H-imidazol-2-yl)benzoyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[2-(1H-imidazol-2-yl)benzoyl]-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: 12.354223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0547855
• LogD (pH = 7.4): 3.6013956
• Log P: 3.6203294
• 摩尔折射率: 155.5692 cm^3
• 极化性: 50.83243 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -7.46
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6