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

• ChemBase编号: 508034
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cc(c(cc1)OCC)CO)CC(C2)(C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3O2/c1-4-31-24-10-5-17(11-18(24)16-30)14-27-22-12-25(2,3)13-23-21(22)15-28-29(23)20-8-6-19(26)7-9-20/h5-11,15,22,27,30H,4,12-14,16H2,1-3H3
• InChIKey: KRAKTDXOXHHPAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3346133
• LogD (pH = 7.4): 2.9365127
• Log P: 4.256328
• 摩尔折射率: 121.7614 cm^3
• 极化性: 47.0636 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.26
• LOG S: -5.75
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5