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

• ChemBase编号: 586987
• 分子式: C26H33FN6O2
• 平均质量: 480.5776232
• 单一同位素质量: 480.26490255
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C26H33FN6O2/c1-17(2)23-21(24(34)29-16-26(4,5)32-10-12-35-13-11-32)15-30-33(23)25-28-14-18(3)22(31-25)19-6-8-20(27)9-7-19/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,29,34)
• InChIKey: PYYGVQBPOKGEBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.167987
• LogD (pH = 7.4): 4.116123
• Log P: 4.1622076
• 摩尔折射率: 135.3228 cm^3
• 极化性: 51.827255 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.52
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6