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

• ChemBase编号: 503300
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncc(nc1)C)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnc(cn1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N5O4/c1-4-33-24(31)22-19-15-28(23(30)20-14-25-16(2)13-26-20)11-10-21(19)29(27-22)12-9-17-5-7-18(32-3)8-6-17/h5-8,13-14H,4,9-12,15H2,1-3H3
• InChIKey: JOZWWFXGIUCULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(5-methylpyrazine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(5-methylpyrazine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6382319
• LogD (pH = 7.4): 1.6382335
• Log P: 1.6382335
• 摩尔折射率: 133.8817 cm^3
• 极化性: 46.289745 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.32
• LOG S: -5.57
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5