N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 648482
• 分子式: C27H28FN3O2
• 平均质量: 445.5285232
• 单一同位素质量: 445.21655537
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc(C#CC(O)(C)C)ccc1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C27H28FN3O2/c1-26(2)15-23(22-17-29-31(24(22)16-26)21-10-6-9-20(28)14-21)30-25(32)19-8-5-7-18(13-19)11-12-27(3,4)33/h5-10,13-14,17,23,33H,15-16H2,1-4H3,(H,30,32)
• InChIKey: KHDRPQMMAVIHIW-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]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.67039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7440786
• LogD (pH = 7.4): 4.744153
• Log P: 4.7441545
• 摩尔折射率: 125.9656 cm^3
• 极化性: 48.43787 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -8.8
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5