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

• ChemBase编号: 373833
• 分子式: C23H23FN6OS
• 平均质量: 450.5317232
• 单一同位素质量: 450.16380861
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCc1nc(cs1)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C23H23FN6OS/c1-13(2)21-18(22(31)25-11-19-28-15(4)12-32-19)10-27-30(21)23-26-9-14(3)20(29-23)16-5-7-17(24)8-6-16/h5-10,12-13H,11H2,1-4H3,(H,25,31)
• InChIKey: GPEWTQRQHYFXGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.215047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2525587
• LogD (pH = 7.4): 4.252712
• Log P: 4.2527146
• 摩尔折射率: 122.9117 cm^3
• 极化性: 46.589973 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: 3.61
• LOG S: -7.34
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5