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

• ChemBase编号: 329295
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1ncccc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccccn1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H28N4O4/c1-3-33-25(31)24-21-17-28(23(30)12-9-19-6-4-5-14-26-19)15-13-22(21)29(27-24)16-18-7-10-20(32-2)11-8-18/h4-8,10-11,14H,3,9,12-13,15-17H2,1-2H3
• InChIKey: LNSFMILAXSDEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-(pyridin-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-(pyridin-2-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-[3-(2-pyridinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3025148
• LogD (pH = 7.4): 2.3480592
• Log P: 2.3486743
• 摩尔折射率: 135.2927 cm^3
• 极化性: 47.51493 Å^3
• 极化表面积: 86.55 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -5.26
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6