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

• ChemBase编号: 376987
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cn(c2c1cccc2)C)C(=O)OCC
• InChI: InChI=1S/C21H26N4O3/c1-3-28-21(27)20-17-14-24(9-8-19(17)25(22-20)10-11-26)13-15-12-23(2)18-7-5-4-6-16(15)18/h4-7,12,26H,3,8-11,13-14H2,1-2H3
• InChIKey: MLIWVNCAPCVQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-5-[(1-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-5-[(1-methylindol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-[(1-methyl-1H-indol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44200864
• LogD (pH = 7.4): 1.8234496
• Log P: 1.9766352
• 摩尔折射率: 120.0916 cm^3
• 极化性: 42.266296 Å^3
• 极化表面积: 72.52 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: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.56
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 5