1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(3-methoxypropyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 352754
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCCCOC)C(C)C
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H26FN5O2/c1-14(2)20-18(21(29)24-10-5-11-30-4)13-26-28(20)22-25-12-15(3)19(27-22)16-6-8-17(23)9-7-16/h6-9,12-14H,5,10-11H2,1-4H3,(H,24,29)
• InChIKey: UZPOHHNELINBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(3-methoxypropyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-(3-methoxypropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6778886
• LogD (pH = 7.4): 3.6778958
• Log P: 3.677896
• 摩尔折射率: 115.0811 cm^3
• 极化性: 43.66736 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.12
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6