N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-hydroxyethyl)-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 855612
• 分子式: C23H22FN5O2S
• 平均质量: 451.5164832
• 单一同位素质量: 451.14782419
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C)CC
• InChI: InChI=1S/C23H22FN5O2S/c1-3-28(10-11-30)22(31)18-14-26-29(21(18)19-5-4-12-32-19)23-25-13-15(2)20(27-23)16-6-8-17(24)9-7-16/h4-9,12-14,30H,3,10-11H2,1-2H3
• InChIKey: HNWLQPQPVWJGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-hydroxyethyl)-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-hydroxyethyl)-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: N-ethyl-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-(2-hydroxyethyl)-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8126104
• LogD (pH = 7.4): 3.8126118
• Log P: 3.8126118
• 摩尔折射率: 122.8681 cm^3
• 极化性: 47.75548 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.93
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6