2-methoxy-N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 314826
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C23H30N4O4/c1-16(2)15-19(28)23(30)26-13-10-18(11-14-26)27-20(9-12-24-27)25-22(29)21(31-3)17-7-5-4-6-8-17/h4-9,12,16,18,21H,10-11,13-15H2,1-3H3,(H,25,29)
• InChIKey: GPCSTXZHLZICGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-N-{1-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4653893
• LogD (pH = 7.4): 2.465456
• Log P: 2.4654589
• 摩尔折射率: 128.7338 cm^3
• 极化性: 44.973866 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.31
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6