ethyl 2-(1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazol-4-yl}-N-methylformamido)acetate

• ChemBase编号: 397881
• 分子式: C24H22FN5O3S
• 平均质量: 479.5265832
• 单一同位素质量: 479.14273881
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C24H22FN5O3S/c1-4-33-20(31)14-29(3)23(32)18-13-27-30(22(18)19-6-5-11-34-19)24-26-12-15(2)21(28-24)16-7-9-17(25)10-8-16/h5-13H,4,14H2,1-3H3
• InChIKey: SJTFJRKBXAMJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazol-4-yl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazol-4-yl}-N-methylformamido)acetate
• 别名: ethyl N-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.12659
• LogD (pH = 7.4): 4.126591
• Log P: 4.126591
• 摩尔折射率: 127.4295 cm^3
• 极化性: 49.75544 Å^3
• 极化表面积: 90.21 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: 4.37
• LOG S: -6.58
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6