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

• ChemBase编号: 520507
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H28N4O3/c1-3-34-27(32)26-23-18-30(17-20-12-14-28-24-7-5-4-6-22(20)24)15-13-25(23)31(29-26)16-19-8-10-21(33-2)11-9-19/h4-12,14H,3,13,15-18H2,1-2H3
• InChIKey: KDLKRCDJLSGSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-methoxybenzyl)-5-(4-quinolinylmethyl)-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): 2.6745977
• LogD (pH = 7.4): 3.9545674
• Log P: 4.0687556
• 摩尔折射率: 142.8132 cm^3
• 极化性: 51.57839 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: 4.38
• LOG S: -5.2
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5