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

• ChemBase编号: 345976
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c12c(nn(c1CCN(C(=O)c1nonc1C)C2)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nonc1C)CC=C
• InChI: InChI=1S/C16H19N5O4/c1-4-7-21-12-6-8-20(15(22)13-10(3)18-25-19-13)9-11(12)14(17-21)16(23)24-5-2/h4H,1,5-9H2,2-3H3
• InChIKey: QXELYEHXKXWHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(4-methyl-1,2,5-oxadiazole-3-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(4-methyl-1,2,5-oxadiazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5382103
• LogD (pH = 7.4): 0.5382104
• Log P: 0.53821045
• 摩尔折射率: 101.898 cm^3
• 极化性: 32.952065 Å^3
• 极化表面积: 103.35 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: 8
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.22
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4