ethyl 5-cyclopentyl-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 365328
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c12c(nn(c1CCN(C2)C1CCCC1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCCC1)C(=O)OCC
• InChI: InChI=1S/C16H25N3O3/c1-2-22-16(21)15-13-11-18(12-5-3-4-6-12)8-7-14(13)19(17-15)9-10-20/h12,20H,2-11H2,1H3
• InChIKey: IPSYKFWFXCOAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6108644
• LogD (pH = 7.4): 0.9832229
• Log P: 1.2844259
• 摩尔折射率: 95.909 cm^3
• 极化性: 32.378746 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.15
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4