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

• ChemBase编号: 545578
• 分子式: C24H32N4O5
• 平均质量: 456.53468
• 单一同位素质量: 456.23727014
• SMILES: c12c(nn(c1CCN(C(=O)C(N1CCOCC1)C)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(N1CCOCC1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H32N4O5/c1-4-33-24(30)22-20-16-27(23(29)17(2)26-11-13-32-14-12-26)10-9-21(20)28(25-22)15-18-5-7-19(31-3)8-6-18/h5-8,17H,4,9-16H2,1-3H3
• InChIKey: CSJALFNABSKSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[2-(morpholin-4-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-[2-(4-morpholinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2292
• LogD (pH = 7.4): 1.646258
• Log P: 1.6552845
• 摩尔折射率: 135.5479 cm^3
• 极化性: 47.700382 Å^3
• 极化表面积: 86.13 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: 8
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.1
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5