N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 422431
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(F)ccc2)F)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N4O/c1-20(2,3)19(27)24-17-7-10-23-26(17)15-8-11-25(12-9-15)13-14-5-4-6-16(21)18(14)22/h4-7,10,15H,8-9,11-13H2,1-3H3,(H,24,27)
• InChIKey: CDZMBVAPVHDKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8145072
• LogD (pH = 7.4): 3.332055
• Log P: 3.5643268
• 摩尔折射率: 113.2766 cm^3
• 极化性: 38.255066 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5