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

• ChemBase编号: 495659
• 分子式: C25H22FN3O3
• 平均质量: 431.4588832
• 单一同位素质量: 431.1645198
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1cc(=O)c2c(o1)cccc2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C25H22FN3O3/c1-25(2)12-19(18-14-27-29(20(18)13-25)16-9-7-15(26)8-10-16)28-24(31)23-11-21(30)17-5-3-4-6-22(17)32-23/h3-11,14,19H,12-13H2,1-2H3,(H,28,31)
• InChIKey: XNHVJXTVUDWHHK-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]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-4-oxochromene-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.303612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.006711
• LogD (pH = 7.4): 4.006781
• Log P: 4.006787
• 摩尔折射率: 119.74 cm^3
• 极化性: 45.22661 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: 4.61
• LOG S: -7.19
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3