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

• ChemBase编号: 773178
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c12c(C(NC(=O)CCC(=O)N(C)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCC(=O)N(C)C
• InChI: InChI=1S/C21H27FN4O2/c1-21(2)11-17(24-19(27)8-9-20(28)25(3)4)16-13-23-26(18(16)12-21)15-7-5-6-14(22)10-15/h5-7,10,13,17H,8-9,11-12H2,1-4H3,(H,24,27)
• InChIKey: XWQQVCAZFSTEBD-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]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-N,N-dimethylsuccinamide
• 别名: N'-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.828063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9515306
• LogD (pH = 7.4): 1.9516054
• Log P: 1.9516064
• 摩尔折射率: 106.2992 cm^3
• 极化性: 40.777805 Å^3
• 极化表面积: 67.23 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: 3.05
• LOG S: -5.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5