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

• ChemBase编号: 609206
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncc(nc1)C)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1cnc(cn1)C)C(=O)OCC
• InChI: InChI=1S/C18H21N5O3/c1-4-7-23-15-6-8-22(17(24)14-10-19-12(3)9-20-14)11-13(15)16(21-23)18(25)26-5-2/h4,9-10H,1,5-8,11H2,2-3H3
• InChIKey: YBXNMXNHBIAMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(5-methylpyrazine-2-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-(5-methylpyrazine-2-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(5-methyl-2-pyrazinyl)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): 0.5140187
• LogD (pH = 7.4): 0.51402026
• Log P: 0.51402026
• 摩尔折射率: 107.2136 cm^3
• 极化性: 35.948044 Å^3
• 极化表面积: 90.21 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: 1.07
• LOG S: -4.13
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4