N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 739188
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CCn1nc(cc1C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(CCn2nc(cc2C)C)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C22H28N4O4/c1-15-11-16(2)26(23-15)10-9-24(3)19(27)13-22(14-20(28)25(4)21(22)29)17-7-6-8-18(12-17)30-5/h6-8,11-12H,9-10,13-14H2,1-5H3
• InChIKey: RSUPTCJTNDHPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[3-(3-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.634478
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6276079
• LogD (pH = 7.4): 0.630549
• Log P: 0.6305866
• 摩尔折射率: 123.4274 cm^3
• 极化性: 42.97942 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6