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

• ChemBase编号: 548083
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)CCC(C)C
• InChI: InChI=1S/C23H29N5O2/c1-4-30-23(29)22-18-15-27(12-9-20(18)28(26-22)13-8-16(2)3)14-17-6-5-7-19-21(17)25-11-10-24-19/h5-7,10-11,16H,4,8-9,12-15H2,1-3H3
• InChIKey: GOHKTQTWMHQMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbutyl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-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): 2.181617
• LogD (pH = 7.4): 3.221782
• Log P: 3.2810497
• 摩尔折射率: 127.6307 cm^3
• 极化性: 45.94104 Å^3
• 极化表面积: 73.14 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: 3.93
• LOG S: -4.72
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5