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

• ChemBase编号: 372229
• 分子式: C25H31ClN4O3
• 平均质量: 470.99164
• 单一同位素质量: 470.20846855
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CCn1nc(cc1C)C)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(CCn1nc(cc1C)C)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H31ClN4O3/c1-17-14-18(2)29(27-17)13-12-28(3)22(31)15-25(20-10-6-7-11-21(20)26)16-23(32)30(24(25)33)19-8-4-5-9-19/h6-7,10-11,14,19H,4-5,8-9,12-13,15-16H2,1-3H3
• InChIKey: HDUYYSCQMJVEBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7440255
• LogD (pH = 7.4): 2.7469668
• Log P: 2.7470045
• 摩尔折射率: 138.1822 cm^3
• 极化性: 48.966778 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -6.54
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7