ethyl 1-(2-methoxyethyl)-5-(naphthalene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 842336
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(ccc1)cccc3)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C23H25N3O4/c1-3-30-23(28)21-19-15-25(12-11-20(19)26(24-21)13-14-29-2)22(27)18-10-6-8-16-7-4-5-9-17(16)18/h4-10H,3,11-15H2,1-2H3
• InChIKey: COLQCGJVFMQCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-(naphthalene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-(naphthalene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-(1-naphthoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.96
• LOG S: -5.03
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.643396
• LogD (pH = 7.4): 2.6433961
• Log P: 2.6433961
• 摩尔折射率: 125.6389 cm^3
• 极化性: 44.268932 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0