ethyl 1-(3-phenylpropyl)-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: 354661
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c12c(nn(c1CCN(C(=O)c1noc3c1CCCC3)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1noc2c1CCCC2)CCCc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c1-2-33-26(32)24-20-17-29(25(31)23-19-12-6-7-13-22(19)34-28-23)16-14-21(20)30(27-24)15-8-11-18-9-4-3-5-10-18/h3-5,9-10H,2,6-8,11-17H2,1H3
• InChIKey: LTAQKWIURGMCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-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-phenylpropyl)-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-phenylpropyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1253414
• LogD (pH = 7.4): 4.1253414
• Log P: 4.1253414
• 摩尔折射率: 140.6975 cm^3
• 极化性: 48.102726 Å^3
• 极化表面积: 90.46 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: 7
• 质子供体: 0
• Log P: 3.94
• LOG S: -7.12
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6