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

• ChemBase编号: 603523
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: C1(C(C1)(F)F)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1(F)F)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C20H22F2N4O2/c1-13-4-2-3-5-15(13)18(27)24-17-6-9-23-26(17)14-7-10-25(11-8-14)19(28)16-12-20(16,21)22/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,24,27)
• InChIKey: AAXRUYQYPMBEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-(1-{1-[(2,2-difluorocyclopropyl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.362614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0005946
• LogD (pH = 7.4): 2.0006635
• Log P: 2.000665
• 摩尔折射率: 112.2423 cm^3
• 极化性: 37.3456 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4