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

• ChemBase编号: 487147
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nc[nH]1)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cnc1C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-3-28-21(27)20-17-12-25(13-18-15(2)22-14-23-18)10-9-19(17)26(24-20)11-16-7-5-4-6-8-16/h4-8,14H,3,9-13H2,1-2H3,(H,22,23)
• InChIKey: JTZKOMFWNSCGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0996265
• LogD (pH = 7.4): 1.948555
• Log P: 2.0016735
• 摩尔折射率: 119.8525 cm^3
• 极化性: 41.02104 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: 2.62
• LOG S: -4.48
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5