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

• ChemBase编号: 326446
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c12c(C(NC(=O)CCC=C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O/c1-4-5-9-19(25)23-17-11-20(2,3)12-18-16(17)13-22-24(18)15-8-6-7-14(21)10-15/h4,6-8,10,13,17H,1,5,9,11-12H2,2-3H3,(H,23,25)
• InChIKey: VAKQBGQQBZCEDK-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]pent-4-enamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]pent-4-enamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.880741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7719433
• LogD (pH = 7.4): 3.7720182
• Log P: 3.7720194
• 摩尔折射率: 97.6633 cm^3
• 极化性: 37.4666 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5