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

• ChemBase编号: 820898
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c12c(C(NC(=O)Cc3cc(OC)ccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O2/c1-24(2)13-21(27-23(29)11-16-6-4-9-19(10-16)30-3)20-15-26-28(22(20)14-24)18-8-5-7-17(25)12-18/h4-10,12,15,21H,11,13-14H2,1-3H3,(H,27,29)
• InChIKey: CUYPNOZEBQKRPL-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-(3-methoxyphenyl)acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(3-methoxyphenyl)acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.708145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1629267
• LogD (pH = 7.4): 4.1630015
• Log P: 4.1630025
• 摩尔折射率: 114.9754 cm^3
• 极化性: 44.294003 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 4.82
• LOG S: -6.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4