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

• ChemBase编号: 855024
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc(c(cc1)OC)OC)CC(C2)(C)C
• Canonical SMILES: COc1cc(CNC2CC(C)(C)Cc3c2cnn3c2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C24H28FN3O2/c1-24(2)12-20(26-14-16-8-9-22(29-3)23(10-16)30-4)19-15-27-28(21(19)13-24)18-7-5-6-17(25)11-18/h5-11,15,20,26H,12-14H2,1-4H3
• InChIKey: MZZMGGWDBCYJHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.626762
• LogD (pH = 7.4): 3.2573628
• Log P: 4.5091987
• 摩尔折射率: 116.6601 cm^3
• 极化性: 45.28821 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.36
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4