ethyl 1-benzyl-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 553864
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)Cc1ccccc1
• InChI: InChI=1S/C25H25N5O2/c1-2-32-25(31)24-20-17-29(16-19-9-6-10-21-23(19)27-13-12-26-21)14-11-22(20)30(28-24)15-18-7-4-3-5-8-18/h3-10,12-13H,2,11,14-17H2,1H3
• InChIKey: BINIPRNSKYJCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(5-quinoxalinylmethyl)-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): 2.2859428
• LogD (pH = 7.4): 3.3340414
• Log P: 3.394605
• 摩尔折射率: 133.8211 cm^3
• 极化性: 48.17498 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 3.71
• LOG S: -4.93
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5