2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(morpholin-4-yl)phenyl]acetamide

• ChemBase编号: 855988
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)Nc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-13-19(15(3)24)14(2)23(21-13)12-18(25)20-16-4-6-17(7-5-16)22-8-10-26-11-9-22/h4-7H,8-12H2,1-3H3,(H,20,25)
• InChIKey: ZFANLIXWIXXVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(morpholin-4-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[4-(morpholin-4-yl)phenyl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(4-morpholinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.472068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0909764
• LogD (pH = 7.4): 1.0915067
• Log P: 1.0915135
• 摩尔折射率: 112.9704 cm^3
• 极化性: 37.366 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.1
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5