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

• ChemBase编号: 324232
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(nn(c1CCN(C2)CCc1ccccc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCc1ccccc1)CC2)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c1-2-29-23(28)22-20-17-26(14-11-18-8-4-3-5-9-18)15-12-21(20)27(25-22)16-19-10-6-7-13-24-19/h3-10,13H,2,11-12,14-17H2,1H3
• InChIKey: VMTRNQCGKJHVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2-phenylethyl)-1-(2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3060367
• LogD (pH = 7.4): 2.9299366
• Log P: 3.221233
• 摩尔折射率: 124.5046 cm^3
• 极化性: 43.308212 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6