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

• ChemBase编号: 857904
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1n(c2ncccn2)ccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1ncccn1)Cc1ccccc1
• InChI: InChI=1S/C25H26N6O2/c1-2-33-24(32)23-21-18-29(17-20-10-6-14-30(20)25-26-12-7-13-27-25)15-11-22(21)31(28-23)16-19-8-4-3-5-9-19/h3-10,12-14H,2,11,15-18H2,1H3
• InChIKey: RBSSJAXZZTUEBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0682795
• LogD (pH = 7.4): 3.6876724
• Log P: 3.7055676
• 摩尔折射率: 148.6689 cm^3
• 极化性: 47.967205 Å^3
• 极化表面积: 78.07 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: 8
• 质子供体: 0
• Log P: 3.36
• LOG S: -5.2
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6