N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 377942
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c12c(C(NC(=O)CN3C(=O)CCC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CN1CCCC1=O
• InChI: InChI=1S/C21H25FN4O2/c1-21(2)10-17(24-19(27)13-25-8-4-7-20(25)28)16-12-23-26(18(16)11-21)15-6-3-5-14(22)9-15/h3,5-6,9,12,17H,4,7-8,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: NIUDXRUONYUMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.229878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8316541
• LogD (pH = 7.4): 1.8317283
• Log P: 1.8317299
• 摩尔折射率: 104.3858 cm^3
• 极化性: 40.056732 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.54
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4