N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 479081
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)C1=CC(=O)CC(O1)(C)C)(C)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O3/c1-22(2)11-18(26-21(29)20-9-16(28)10-23(3,4)30-20)17-13-25-27(19(17)12-22)15-7-5-14(24)6-8-15/h5-9,13,18H,10-12H2,1-4H3,(H,26,29)
• InChIKey: WMLBAGMEMACQTJ-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-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.726913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.227978
• LogD (pH = 7.4): 3.2280514
• Log P: 3.228054
• 摩尔折射率: 113.2206 cm^3
• 极化性: 43.048515 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.28
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3