2-methoxy-2-phenyl-N-{1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 363217
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C1(C(C1C(=O)N1CCC(n2c(NC(=O)C(c3ccccc3)OC)ccn2)CC1)(C)C)(C)C
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C25H34N4O3/c1-24(2)21(25(24,3)4)23(31)28-15-12-18(13-16-28)29-19(11-14-26-29)27-22(30)20(32-5)17-9-7-6-8-10-17/h6-11,14,18,20-21H,12-13,15-16H2,1-5H3,(H,27,30)
• InChIKey: IGURRARFTPLWSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6979723
• LogD (pH = 7.4): 2.6980412
• Log P: 2.6980443
• 摩尔折射率: 135.0579 cm^3
• 极化性: 47.835224 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.48
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5