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

• ChemBase编号: 367488
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(C(=O)NC(COC)CC)cn1)C
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C)c1ncc(c(n1)c1ccc(cc1)F)C)CC
• InChI: InChI=1S/C21H24FN5O2/c1-5-17(12-29-4)25-20(28)18-11-24-27(14(18)3)21-23-10-13(2)19(26-21)15-6-8-16(22)9-7-15/h6-11,17H,5,12H2,1-4H3,(H,25,28)
• InChIKey: QSQPXCXLAICKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1-methoxybutan-2-yl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-[1-(methoxymethyl)propyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.665927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6695294
• LogD (pH = 7.4): 3.6695383
• Log P: 3.6695385
• 摩尔折射率: 110.1629 cm^3
• 极化性: 41.83027 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: 2.84
• LOG S: -5.54
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5