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

• ChemBase编号: 450048
• 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(c2ncccc2)ccc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C25H26N6O2/c1-2-33-25(32)24-21-18-29(17-20-6-5-14-30(20)23-7-3-4-11-27-23)15-10-22(21)31(28-24)16-19-8-12-26-13-9-19/h3-9,11-14H,2,10,15-18H2,1H3
• InChIKey: CQRUNJXXHUPSMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-pyridinylmethyl)-5-{[1-(2-pyridinyl)-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): 2.1976013
• LogD (pH = 7.4): 3.082381
• Log P: 3.1094048
• 摩尔折射率: 148.0583 cm^3
• 极化性: 47.95012 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: 2.82
• LOG S: -4.86
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6