4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 667303
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc(c(c(c1)OC)O)OC)CC(C2)(C)C
• Canonical SMILES: COc1cc(CNC2CC(C)(C)Cc3c2cnn3c2cccc(c2)F)cc(c1O)OC
• InChI: InChI=1S/C24H28FN3O3/c1-24(2)11-19(26-13-15-8-21(30-3)23(29)22(9-15)31-4)18-14-27-28(20(18)12-24)17-7-5-6-16(25)10-17/h5-10,14,19,26,29H,11-13H2,1-4H3
• InChIKey: VJPBGKCPJJZZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)-2,6-dimethoxyphenol
• 别名: 4-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.423196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3984175
• LogD (pH = 7.4): 3.06305
• Log P: 3.9017038
• 摩尔折射率: 118.641 cm^3
• 极化性: 45.89726 Å^3
• 极化表面积: 68.54 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: 6
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.12
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4