ethyl 2-(1-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazol-4-yl}-N-methylformamido)acetate

• ChemBase编号: 671516
• 分子式: C23H24FN5O4
• 平均质量: 453.4661632
• 单一同位素质量: 453.18123249
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C23H24FN5O4/c1-4-33-20(30)13-28(2)22(31)16-12-26-29(21(16)14-5-6-14)23-25-10-9-18(27-23)15-7-8-19(32-3)17(24)11-15/h7-12,14H,4-6,13H2,1-3H3
• InChIKey: XXYJIYIFPWXOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazol-4-yl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]pyrazol-4-yl}-N-methylformamido)acetate
• 别名: ethyl N-({5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.734448
• LogD (pH = 7.4): 2.7344546
• Log P: 2.7344546
• 摩尔折射率: 119.291 cm^3
• 极化性: 45.663902 Å^3
• 极化表面积: 99.44 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: 0
• Log P: 2.82
• LOG S: -5.23
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6