ethyl 5-(1H-1,3-benzodiazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 833289
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc[nH]c2cc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H25N5O4/c1-3-34-25(32)23-19-14-29(24(31)17-6-9-20-21(12-17)27-15-26-20)11-10-22(19)30(28-23)13-16-4-7-18(33-2)8-5-16/h4-9,12,15H,3,10-11,13-14H2,1-2H3,(H,26,27)
• InChIKey: IMNNHTMOKDMOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-1,3-benzodiazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-1,3-benzodiazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-benzimidazol-5-ylcarbonyl)-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.746378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4596643
• LogD (pH = 7.4): 2.552572
• Log P: 2.5539548
• 摩尔折射率: 138.1315 cm^3
• 极化性: 48.82381 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.0
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4