N-{1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 446268
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccc(c2)F)F)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)F
• InChI: InChI=1S/C20H24F2N4O2/c1-20(2,3)19(28)24-17-6-9-23-26(17)14-7-10-25(11-8-14)18(27)15-12-13(21)4-5-16(15)22/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,24,28)
• InChIKey: PWXCULJKMJTCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2,5-difluorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9208486
• LogD (pH = 7.4): 2.920921
• Log P: 2.9209225
• 摩尔折射率: 113.6057 cm^3
• 极化性: 37.883488 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4