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

• ChemBase编号: 556576
• 分子式: C23H22FN5O2S
• 平均质量: 451.5164832
• 单一同位素质量: 451.14782419
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: CCC(CNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C)O
• InChI: InChI=1S/C23H22FN5O2S/c1-3-17(30)12-25-22(31)18-13-27-29(21(18)19-5-4-10-32-19)23-26-11-14(2)20(28-23)15-6-8-16(24)9-7-15/h4-11,13,17,30H,3,12H2,1-2H3,(H,25,31)
• InChIKey: FSPDTBTYJFHRAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1712236
• LogD (pH = 7.4): 4.171225
• Log P: 4.171225
• 摩尔折射率: 122.1656 cm^3
• 极化性: 47.755516 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 3.74
• LOG S: -7.06
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6