ethyl 2-[2-({1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 419865
• 分子式: C24H23FN6O3S
• 平均质量: 494.5412232
• 单一同位素质量: 494.15363785
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCCc1nc(cs1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H23FN6O3S/c1-4-34-23(33)19-13-35-20(29-19)9-10-26-22(32)18-12-28-31(15(18)3)24-27-11-14(2)21(30-24)16-5-7-17(25)8-6-16/h5-8,11-13H,4,9-10H2,1-3H3,(H,26,32)
• InChIKey: CFPLSRAGABIYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-({1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-{2-[({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-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): 4.0169873
• LogD (pH = 7.4): 4.016997
• Log P: 4.016997
• 摩尔折射率: 130.4259 cm^3
• 极化性: 49.328735 Å^3
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.83
• LOG S: -7.95
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 7