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

• ChemBase编号: 467646
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccncc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H26N4O3/c1-3-30-23(28)22-20-16-26(14-18-8-11-24-12-9-18)13-10-21(20)27(25-22)15-17-4-6-19(29-2)7-5-17/h4-9,11-12H,3,10,13-16H2,1-2H3
• InChIKey: ITSVERKKKMMGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-(4-pyridinylmethyl)-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): 1.9866433
• LogD (pH = 7.4): 2.6717017
• Log P: 2.6934285
• 摩尔折射率: 126.735 cm^3
• 极化性: 44.056686 Å^3
• 极化表面积: 69.48 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: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.84
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5