ethyl 1-(prop-2-en-1-yl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 853187
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)OCC
• InChI: InChI=1S/C21H23N5O2/c1-3-11-26-18-8-12-25(14-16(18)20(24-26)21(27)28-4-2)13-15-6-5-7-17-19(15)23-10-9-22-17/h3,5-7,9-10H,1,4,8,11-14H2,2H3
• InChIKey: HJJDDYOJGQYQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-en-1-yl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(prop-2-en-1-yl)-5-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-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): 1.2808226
• LogD (pH = 7.4): 2.3391125
• Log P: 2.4013815
• 摩尔折射率: 118.3712 cm^3
• 极化性: 42.09535 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: 2.72
• LOG S: -3.81
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5