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

• ChemBase编号: 758952
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c12c(C(NC(=O)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O/c1-11(22)20-15-8-17(2,3)9-16-14(15)10-19-21(16)13-6-4-5-12(18)7-13/h4-7,10,15H,8-9H2,1-3H3,(H,20,22)
• InChIKey: OPWWDBUMFJJCEA-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]acetamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.785436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4862583
• LogD (pH = 7.4): 2.4863331
• Log P: 2.486334
• 摩尔折射率: 83.7903 cm^3
• 极化性: 32.188625 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.55
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2