ethyl 1-benzyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 844195
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n[nH]c1)c1ccccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-2-33-26(32)25-22-18-30(17-21-15-27-28-24(21)20-11-7-4-8-12-20)14-13-23(22)31(29-25)16-19-9-5-3-6-10-19/h3-12,15H,2,13-14,16-18H2,1H3,(H,27,28)
• InChIKey: VNHKCSXJFCLPAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.475337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3092206
• LogD (pH = 7.4): 4.3471327
• Log P: 4.406032
• 摩尔折射率: 140.8803 cm^3
• 极化性: 50.2091 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 4.47
• LOG S: -5.83
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6