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

• ChemBase编号: 338852
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)CC)C2)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn(c1)CC)CC=C
• InChI: InChI=1S/C18H23N5O3/c1-4-8-23-15-7-9-21(17(24)13-10-19-22(5-2)11-13)12-14(15)16(20-23)18(25)26-6-3/h4,10-11H,1,5-9,12H2,2-3H3
• InChIKey: IWCWWGXIXGOPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1-ethylpyrazole-4-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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): 1.2167997
• LogD (pH = 7.4): 1.2168125
• Log P: 1.2168126
• 摩尔折射率: 120.9599 cm^3
• 极化性: 36.38244 Å^3
• 极化表面积: 82.25 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: 7
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.47
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4