1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 370997
• 分子式: C23H21FN6O
• 平均质量: 416.4508432
• 单一同位素质量: 416.17608754
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCCc1cnccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C23H21FN6O/c1-15-12-27-23(29-21(15)18-5-7-19(24)8-6-18)30-16(2)20(14-28-30)22(31)26-11-9-17-4-3-10-25-13-17/h3-8,10,12-14H,9,11H2,1-2H3,(H,26,31)
• InChIKey: VLGLTSWRZLEFFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.586523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.481978
• LogD (pH = 7.4): 3.5715728
• Log P: 3.5728786
• 摩尔折射率: 117.3873 cm^3
• 极化性: 44.296562 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.65
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6