2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

• ChemBase编号: 363724
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1c(nn(c1)C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(Cc2cn(nc2C)C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C25H32N4O4/c1-17-18(16-28(3)26-17)15-27(2)22(30)13-25(19-8-7-11-21(12-19)33-4)14-23(31)29(24(25)32)20-9-5-6-10-20/h7-8,11-12,16,20H,5-6,9-10,13-15H2,1-4H3
• InChIKey: PFQODWHRWACSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7077737
• LogD (pH = 7.4): 1.7084706
• Log P: 1.7084794
• 摩尔折射率: 135.2145 cm^3
• 极化性: 47.761795 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: 1.85
• LOG S: -4.73
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6