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

• ChemBase编号: 584115
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1n(ccc1)c1cnccc1)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1cccnc1)CCC(C)C
• InChI: InChI=1S/C24H31N5O2/c1-4-31-24(30)23-21-17-27(13-10-22(21)29(26-23)14-9-18(2)3)16-20-8-6-12-28(20)19-7-5-11-25-15-19/h5-8,11-12,15,18H,4,9-10,13-14,16-17H2,1-3H3
• InChIKey: XJYRQFCNQHDJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbutyl)-5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-5-{[1-(3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.716425
• LogD (pH = 7.4): 3.5896401
• Log P: 3.6190646
• 摩尔折射率: 143.7113 cm^3
• 极化性: 47.29761 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.62
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6