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

• ChemBase编号: 836726
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1ccncc1)C(=O)OCC
• InChI: InChI=1S/C18H22N4O2/c1-3-10-22-16-7-11-21(12-14-5-8-19-9-6-14)13-15(16)17(20-22)18(23)24-4-2/h3,5-6,8-9H,1,4,7,10-13H2,2H3
• InChIKey: WTUZLMHWNHRJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-en-1-yl)-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(prop-2-en-1-yl)-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-(4-pyridinylmethyl)-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): 1.1481001
• LogD (pH = 7.4): 1.8359671
• Log P: 1.8578765
• 摩尔折射率: 104.8219 cm^3
• 极化性: 35.467953 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.94
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5