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

• ChemBase编号: 581375
• 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)c1nc(ccc1)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C22H23N5O3/c1-3-30-22(29)20-17-14-26(21(28)18-6-4-5-15(2)24-18)12-9-19(17)27(25-20)13-16-7-10-23-11-8-16/h4-8,10-11H,3,9,12-14H2,1-2H3
• InChIKey: LVXKKSQMIGJSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(6-methylpyridine-2-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(6-methylpyridine-2-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(6-methyl-2-pyridinyl)carbonyl]-1-(4-pyridinylmethyl)-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): 1.3369062
• LogD (pH = 7.4): 1.5044754
• Log P: 1.5072436
• 摩尔折射率: 122.6635 cm^3
• 极化性: 41.984238 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: 1.53
• LOG S: -4.59
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4