ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 511539
• 分子式: C24H24N6O3S
• 平均质量: 476.55076
• 单一同位素质量: 476.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)CCc1scnc1C
• InChI: InChI=1S/C24H24N6O3S/c1-3-33-24(32)22-17-13-29(23(31)16-5-4-6-18-21(16)26-10-9-25-18)11-7-19(17)30(28-22)12-8-20-15(2)27-14-34-20/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3
• InChIKey: STOJZMILJTUPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(quinoxaline-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(quinoxaline-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-quinoxalinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9611244
• LogD (pH = 7.4): 1.9624472
• Log P: 1.9624641
• 摩尔折射率: 138.5996 cm^3
• 极化性: 49.042347 Å^3
• 极化表面积: 103.1 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: 8
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.67
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 5