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

• ChemBase编号: 432726
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CN1C(=O)CCC1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CN1CCCC1=O
• InChI: InChI=1S/C21H25FN4O2/c1-21(2)10-17(24-19(27)13-25-9-3-4-20(25)28)16-12-23-26(18(16)11-21)15-7-5-14(22)6-8-15/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,24,27)
• InChIKey: VAHVVFSOVJHJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-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-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(4-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: 13.211078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.831654
• LogD (pH = 7.4): 1.8317283
• Log P: 1.8317299
• 摩尔折射率: 104.3858 cm^3
• 极化性: 40.05431 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