2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 661690
• 分子式: C23H27F3N4O3
• 平均质量: 464.4806896
• 单一同位素质量: 464.2035254
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H27F3N4O3/c1-4-7-17-11-18(28-27-17)14-29(3)19(31)12-22(13-20(32)30(5-2)21(22)33)15-8-6-9-16(10-15)23(24,25)26/h6,8-11H,4-5,7,12-14H2,1-3H3,(H,27,28)
• InChIKey: ZNMDPUVNOSGKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.400023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.739042
• LogD (pH = 7.4): 2.7391815
• Log P: 2.7391832
• 摩尔折射率: 117.0054 cm^3
• 极化性: 43.484962 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -7.03
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5