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

• ChemBase编号: 476031
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CCn1nc(cc1C)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCn1nc(cc1C)C)C)c1ccccc1OC
• InChI: InChI=1S/C25H34N4O5/c1-18-15-19(2)29(26-18)13-12-27(3)22(30)16-25(20-9-6-7-10-21(20)34-5)17-23(31)28(24(25)32)11-8-14-33-4/h6-7,9-10,15H,8,11-14,16-17H2,1-5H3
• InChIKey: GHWMKEJHEMOFNU-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-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[3-(2-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.522232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.640592
• LogD (pH = 7.4): 0.64353323
• Log P: 0.64357084
• 摩尔折射率: 139.3363 cm^3
• 极化性: 49.202988 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.88
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 9