ethyl 1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 518185
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CCCc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c1-2-23-17(22)16-14-12-19-9-7-15(14)21(20-16)10-4-6-13-5-3-8-18-11-13/h3,5,8,11,19H,2,4,6-7,9-10,12H2,1H3
• InChIKey: CGSAOJURHCDWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(pyridin-3-yl)propyl]-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-pyridin-3-ylpropyl)-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: 1
• LogD (pH = 5.5): -1.066135
• LogD (pH = 7.4): 0.92053807
• Log P: 1.4768087
• 摩尔折射率: 99.7205 cm^3
• 极化性: 33.72039 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: 0.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7