N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 828895
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(NC(=O)Cn2nc(cc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C19H24N4O3/c1-14-7-10-23(21-14)13-18(24)20-16-11-19(25)22(12-16)9-8-15-3-5-17(26-2)6-4-15/h3-7,10,16H,8-9,11-13H2,1-2H3,(H,20,24)
• InChIKey: UJOXEAQLOFDXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.08
• 极化表面积: 76.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.867325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5254177
• LogD (pH = 7.4): 0.52629226
• Log P: 0.5263035
• 摩尔折射率: 108.288 cm^3
• 极化性: 37.448837 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7