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

• ChemBase编号: 549992
• 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)NCC(O)CC)C(C)C
• Canonical SMILES: CCC(CNC(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C)O
• InChI: InChI=1S/C22H26FN5O2/c1-5-17(29)11-24-21(30)18-12-26-28(20(18)13(2)3)22-25-10-14(4)19(27-22)15-6-8-16(23)9-7-15/h6-10,12-13,17,29H,5,11H2,1-4H3,(H,24,30)
• InChIKey: HWODHSRAUQPOOH-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-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(2-hydroxybutyl)-5-isopropylpyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-(2-hydroxybutyl)-5-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9139
• LogD (pH = 7.4): 3.9139068
• Log P: 3.9139073
• 摩尔折射率: 114.4073 cm^3
• 极化性: 43.595768 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: 2.85
• LOG S: -6.11
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5