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

• ChemBase编号: 610359
• 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(NCc1cc(c(cc1)O)OCC)CC(C2)(C)C
• Canonical SMILES: CCOc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccc(cc2)F)ccc1O
• InChI: InChI=1S/C24H28FN3O2/c1-4-30-23-11-16(5-10-22(23)29)14-26-20-12-24(2,3)13-21-19(20)15-27-28(21)18-8-6-17(25)7-9-18/h5-11,15,20,26,29H,4,12-14H2,1-3H3
• InChIKey: YVRGTHJPCCOWOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.941396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8355323
• LogD (pH = 7.4): 3.4633517
• Log P: 4.51434
• 摩尔折射率: 116.9264 cm^3
• 极化性: 45.213512 Å^3
• 极化表面积: 59.31 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: 2
• Log P: 4.56
• LOG S: -5.79
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4