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

• ChemBase编号: 563553
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1)C)C2)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccnn1C)CC=C
• InChI: InChI=1S/C17H21N5O3/c1-4-9-22-13-7-10-21(16(23)14-6-8-18-20(14)3)11-12(13)15(19-22)17(24)25-5-2/h4,6,8H,1,5,7,9-11H2,2-3H3
• InChIKey: SOXXIEXLFBAJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-methyl-1H-pyrazole-5-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-(2-methylpyrazole-3-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(1-methyl-1H-pyrazol-5-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): 0.7799909
• LogD (pH = 7.4): 0.78000563
• Log P: 0.7800058
• 摩尔折射率: 116.0888 cm^3
• 极化性: 34.552486 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -4.39
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4