ethyl 1-[(3-methoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 849036
• 分子式: C25H28N4O5
• 平均质量: 464.51362
• 单一同位素质量: 464.20597002
• SMILES: c12c(nn(c1CCN(C(=O)c1noc3c1CCCC3)C2)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1noc2c1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H28N4O5/c1-3-33-25(31)23-19-15-28(24(30)22-18-9-4-5-10-21(18)34-27-22)12-11-20(19)29(26-23)14-16-7-6-8-17(13-16)32-2/h6-8,13H,3-5,9-12,14-15H2,1-2H3
• InChIKey: DEESFCSCVRVIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methoxybenzyl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 3.23444
• LogD (pH = 7.4): 3.2344403
• Log P: 3.2344403
• 摩尔折射率: 137.8047 cm^3
• 极化性: 47.046974 Å^3
• 极化表面积: 99.69 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: 8
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.86
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4