ethyl 1-(cyclopropylmethyl)-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 456040
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1C(=O)CC(C1)c1ccccc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1)CC1CC1
• InChI: InChI=1S/C25H30N4O4/c1-2-33-25(32)24-20-15-27(11-10-21(20)29(26-24)13-17-8-9-17)23(31)16-28-14-19(12-22(28)30)18-6-4-3-5-7-18/h3-7,17,19H,2,8-16H2,1H3
• InChIKey: JEZSSEUEWMDSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 19.425858
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4714701
• LogD (pH = 7.4): 1.4714702
• Log P: 1.4714702
• 摩尔折射率: 134.5788 cm^3
• 极化性: 47.12216 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.53
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6