ethyl 2-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazol-4-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate

• ChemBase编号: 509827
• 分子式: C25H24N6O3S
• 平均质量: 488.56146
• 单一同位素质量: 488.16305966
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCc1nc(cs1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C25H24N6O3S/c1-3-34-24(33)20-14-35-21(29-20)10-11-26-23(32)19-13-28-31(15(19)2)25-27-12-17-9-8-16-6-4-5-7-18(16)22(17)30-25/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,32)
• InChIKey: LWFHWGICARLISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazol-4-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazol-4-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}amino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.585338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9239807
• LogD (pH = 7.4): 3.9239902
• Log P: 3.9239905
• 摩尔折射率: 133.4485 cm^3
• 极化性: 50.660877 Å^3
• 极化表面积: 111.89 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: 8
• 质子供体: 1
• Log P: 2.94
• LOG S: -7.85
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 6