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

• ChemBase编号: 327931
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nccnc1)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnccn1)CCc1ccccc1
• InChI: InChI=1S/C22H23N5O3/c1-2-30-22(29)20-17-15-26(21(28)18-14-23-10-11-24-18)12-9-19(17)27(25-20)13-8-16-6-4-3-5-7-16/h3-7,10-11,14H,2,8-9,12-13,15H2,1H3
• InChIKey: PHRCTPZEOIMMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-phenylethyl)-5-(pyrazine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-phenylethyl)-5-(pyrazine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-phenylethyl)-5-(2-pyrazinylcarbonyl)-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): 1.6645342
• LogD (pH = 7.4): 1.6645346
• Log P: 1.6645346
• 摩尔折射率: 122.827 cm^3
• 极化性: 41.992725 Å^3
• 极化表面积: 90.21 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: 1.9
• LOG S: -4.89
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5