2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 578393
• 分子式: C25H27F3N4O3
• 平均质量: 488.5020896
• 单一同位素质量: 488.2035254
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O3/c1-31(14-20-18-7-2-3-8-19(18)29-30-20)21(33)12-24(13-22(34)32(23(24)35)17-9-10-17)15-5-4-6-16(11-15)25(26,27)28/h4-6,11,17H,2-3,7-10,12-14H2,1H3,(H,29,30)
• InChIKey: ONJHGBFZSOMZHK-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-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8975234
• LogD (pH = 7.4): 2.897634
• Log P: 2.8976355
• 摩尔折射率: 122.707 cm^3
• 极化性: 45.643715 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.77
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 6