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

• ChemBase编号: 330135
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)COC)(C)C
• Canonical SMILES: COCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-18(2)8-15(21-17(23)11-24-3)14-10-20-22(16(14)9-18)13-6-4-12(19)5-7-13/h4-7,10,15H,8-9,11H2,1-3H3,(H,21,23)
• InChIKey: SZLQZACHJAXQBQ-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-methoxyacetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.767531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3121367
• LogD (pH = 7.4): 2.3122098
• Log P: 2.3122125
• 摩尔折射率: 90.2437 cm^3
• 极化性: 34.73326 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3