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

• ChemBase编号: 324179
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)C
• InChI: InChI=1S/C20H24N4O4/c1-14(25)20(27)23-12-9-16(10-13-23)24-17(8-11-21-24)22-19(26)18(28-2)15-6-4-3-5-7-15/h3-8,11,16,18H,9-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: ZXNICWJREMPCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(2-oxopropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(2-oxopropanoyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-2-phenyl-N-[1-(1-pyruvoylpiperidin-4-yl)-1H-pyrazol-5-yl]acetamide

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): 1.0332656
• LogD (pH = 7.4): 1.0333323
• Log P: 1.0333352
• 摩尔折射率: 114.9573 cm^3
• 极化性: 39.468216 Å^3
• 极化表面积: 93.53 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: 0.43
• LOG S: -2.37
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6