5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 568042
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)NCCCN1CCOCC1
• InChI: InChI=1S/C24H27FN6O2/c25-20-5-2-1-4-18(20)21-8-10-27-24(29-21)31-22(17-6-7-17)19(16-28-31)23(32)26-9-3-11-30-12-14-33-15-13-30/h1-2,4-5,8,10,16-17H,3,6-7,9,11-15H2,(H,26,32)
• InChIKey: BURZNILFKKLBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1060213
• LogD (pH = 7.4): 2.4212725
• Log P: 2.5478685
• 摩尔折射率: 124.2878 cm^3
• 极化性: 47.511715 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.84
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8