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

• ChemBase编号: 539406
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-3-28-21(27)20-18-15-25(13-17-11-22-24(2)12-17)10-9-19(18)26(23-20)14-16-7-5-4-6-8-16/h4-8,11-12H,3,9-10,13-15H2,1-2H3
• InChIKey: HAYHPMYJNIWVRL-UHFFFAOYSA-N

名称和登记号

名称

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

• Log P: 2.4966323
• 摩尔折射率: 131.3321 cm^3
• 极化性: 41.00934 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9610436
• LogD (pH = 7.4): 2.4835238

Provided by Chembridge

• Log P: 2.69
• LOG S: -4.34
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0