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

• ChemBase编号: 313878
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(C(=O)NC2CCOC2)cn1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)NC1COCC1
• InChI: InChI=1S/C22H24FN5O2/c1-13(2)20-18(21(29)26-17-8-9-30-12-17)11-25-28(20)22-24-10-14(3)19(27-22)15-4-6-16(23)7-5-15/h4-7,10-11,13,17H,8-9,12H2,1-3H3,(H,26,29)
• InChIKey: DLTSWMNYSUZUEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5661309
• LogD (pH = 7.4): 3.566138
• Log P: 3.5661383
• 摩尔折射率: 112.7823 cm^3
• 极化性: 42.944286 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.74
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4