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

• ChemBase编号: 376479
• 分子式: C22H20FN5O2S
• 平均质量: 437.4899032
• 单一同位素质量: 437.13217413
• SMILES: n1(c(c(cn1)C(=O)NCCOC)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: COCCNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H20FN5O2S/c1-14-12-25-22(27-19(14)15-5-7-16(23)8-6-15)28-20(18-4-3-11-31-18)17(13-26-28)21(29)24-9-10-30-2/h3-8,11-13H,9-10H2,1-2H3,(H,24,29)
• InChIKey: XKDJSUBDDYAVJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8752527
• LogD (pH = 7.4): 3.8752542
• Log P: 3.8752544
• 摩尔折射率: 117.974 cm^3
• 极化性: 45.98809 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 3.53
• LOG S: -6.69
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6