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

• ChemBase编号: 712340
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c12c(nn(c1CCN(C2)C)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C)C(=O)OCC
• InChI: InChI=1S/C13H19N3O2/c1-4-7-16-11-6-8-15(3)9-10(11)12(14-16)13(17)18-5-2/h4H,1,5-9H2,2-3H3
• InChIKey: CTDNQHPOPBIZON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3296865
• LogD (pH = 7.4): 1.3018525
• Log P: 1.3510759
• 摩尔折射率: 82.3662 cm^3
• 极化性: 26.781036 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3