ethyl 5-(prop-2-en-1-yl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 737894
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(nn(c1CCN(C2)CC=C)CCCc1cnccc1)C(=O)OCC
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2CCCc1cccnc1)C(=O)OCC
• InChI: InChI=1S/C20H26N4O2/c1-3-11-23-13-9-18-17(15-23)19(20(25)26-4-2)22-24(18)12-6-8-16-7-5-10-21-14-16/h3,5,7,10,14H,1,4,6,8-9,11-13,15H2,2H3
• InChIKey: ZWGFRAUYLJBVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(prop-2-en-1-yl)-1-[3-(pyridin-3-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(prop-2-en-1-yl)-1-[3-(pyridin-3-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-allyl-1-[3-(3-pyridinyl)propyl]-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: 0
• LogD (pH = 5.5): 1.6351305
• LogD (pH = 7.4): 2.5656188
• Log P: 2.5911064
• 摩尔折射率: 114.1779 cm^3
• 极化性: 38.997253 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.95
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7