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

• ChemBase编号: 395981
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C1(C(C1C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H32N4O2/c1-16-8-6-7-9-18(16)21(29)26-19-10-13-25-28(19)17-11-14-27(15-12-17)22(30)20-23(2,3)24(20,4)5/h6-10,13,17,20H,11-12,14-15H2,1-5H3,(H,26,29)
• InChIKey: RBZHDODIIAMVSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3032596
• LogD (pH = 7.4): 3.3033311
• Log P: 3.303332
• 摩尔折射率: 129.9583 cm^3
• 极化性: 45.202038 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: 2.94
• LOG S: -5.97
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4