ethyl 3-({1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazol-4-yl}formamido)propanoate

• ChemBase编号: 424401
• 分子式: C24H22FN5O3S
• 平均质量: 479.5265832
• 单一同位素质量: 479.14273881
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H22FN5O3S/c1-3-33-20(31)10-11-26-23(32)18-14-28-30(22(18)19-5-4-12-34-19)24-27-13-15(2)21(29-24)16-6-8-17(25)9-7-16/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,32)
• InChIKey: BUMUMXNRTAKWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazol-4-yl}formamido)propanoate
• IUPAC传统名: ethyl 3-({1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazol-4-yl}formamido)propanoate
• 别名: ethyl N-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.57628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1399264
• LogD (pH = 7.4): 4.139928
• Log P: 4.139928
• 摩尔折射率: 127.2322 cm^3
• 极化性: 49.755478 Å^3
• 极化表面积: 99.0 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: 7
• 质子供体: 1
• Log P: 4.33
• LOG S: -8.09
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 7