N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 402616
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H26FN5O2/c1-14-12-25-22(28-20(14)16-5-7-17(24)8-6-16)29-15(2)19(13-26-29)21(30)27-18-9-10-31-23(3,4)11-18/h5-8,12-13,18H,9-11H2,1-4H3,(H,27,30)
• InChIKey: SMYYNKIPSJNSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4357452
• LogD (pH = 7.4): 3.435754
• Log P: 3.4357545
• 摩尔折射率: 117.7091 cm^3
• 极化性: 44.783062 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.68
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4