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

• ChemBase编号: 816349
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12c(nn(c1CCN(C2)CCN1CCOCC1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCN1CCOCC1)CC2)CC1CC1
• InChI: InChI=1S/C19H30N4O3/c1-2-26-19(24)18-16-14-22(8-7-21-9-11-25-12-10-21)6-5-17(16)23(20-18)13-15-3-4-15/h15H,2-14H2,1H3
• InChIKey: GNZUXCWSYXMQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[2-(4-morpholinyl)ethyl]-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): -0.49115968
• LogD (pH = 7.4): 0.99351573
• Log P: 1.2005473
• 摩尔折射率: 112.2391 cm^3
• 极化性: 38.766296 Å^3
• 极化表面积: 59.83 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: 2.11
• LOG S: -1.34
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6