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

• ChemBase编号: 464059
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-3-32-25(31)24-22-17-28(15-20-9-11-21(12-10-20)26-18(2)30)14-13-23(22)29(27-24)16-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,26,30)
• InChIKey: DANJYCMKTFQHOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3773754
• LogD (pH = 7.4): 3.2672417
• Log P: 3.3064826
• 摩尔折射率: 137.2917 cm^3
• 极化性: 47.3167 Å^3
• 极化表面积: 76.46 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: 3.59
• LOG S: -5.75
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6