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

• ChemBase编号: 546006
• 分子式: C24H27F3N4O3
• 平均质量: 476.4913896
• 单一同位素质量: 476.2035254
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O3/c1-3-5-17-11-18(29-28-17)14-30(2)20(32)12-23(13-21(33)31(22(23)34)19-8-9-19)15-6-4-7-16(10-15)24(25,26)27/h4,6-7,10-11,19H,3,5,8-9,12-14H2,1-2H3,(H,28,29)
• InChIKey: SNABAVVAPKRWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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: 14.400022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8477986
• LogD (pH = 7.4): 2.847938
• Log P: 2.84794
• 摩尔折射率: 119.468 cm^3
• 极化性: 44.60076 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: 2.79
• LOG S: -7.22
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6