ethyl 1-benzyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 710188
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-3-28-21(27)20-17-13-25(14-19-22-11-15(2)23-19)10-9-18(17)26(24-20)12-16-7-5-4-6-8-16/h4-8,11H,3,9-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: DWIRESZYLDNZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(4-methyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.010311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5015389
• LogD (pH = 7.4): 2.1341612
• Log P: 2.1548388
• 摩尔折射率: 119.302 cm^3
• 极化性: 41.02171 Å^3
• 极化表面积: 76.04 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.59
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5