N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 340039
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(c(OC)ccc1)OC)CC(C2)(C)C
• Canonical SMILES: COc1cccc(c1OC)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c1-24(2)12-20(26-14-16-6-5-7-22(29-3)23(16)30-4)19-15-27-28(21(19)13-24)18-10-8-17(25)9-11-18/h5-11,15,20,26H,12-14H2,1-4H3
• InChIKey: PSFMZJXOIIRQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 极化性: 45.285957 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9191169
• LogD (pH = 7.4): 3.6482067
• Log P: 4.5091987
• 摩尔折射率: 116.6601 cm^3

Provided by Chembridge

• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.47