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

• ChemBase编号: 462681
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C21H22FN5O3/c1-5-30-18(28)12-26(4)20(29)17-11-24-27(14(17)3)21-23-10-13(2)19(25-21)15-6-8-16(22)9-7-15/h6-11H,5,12H2,1-4H3
• InChIKey: VQKWMVWFTWFZHB-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-methyl-1H-pyrazol-4-yl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazol-4-yl}-N-methylformamido)acetate
• 别名: ethyl N-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-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): 2.981769
• LogD (pH = 7.4): 2.981778
• Log P: 2.9817781
• 摩尔折射率: 110.6756 cm^3
• 极化性: 41.93098 Å^3
• 极化表面积: 90.21 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: 2.68
• LOG S: -5.32
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5