2-[2-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 531328
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1c(OCCO)cccc1)CC(C2)(C)C
• Canonical SMILES: OCCOc1ccccc1CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C25H31N3O3/c1-25(2)14-22(26-16-18-6-4-5-7-24(18)31-13-12-29)21-17-27-28(23(21)15-25)19-8-10-20(30-3)11-9-19/h4-11,17,22,26,29H,12-16H2,1-3H3
• InChIKey: GELAGDUHGNLDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenoxy]ethanol
• 别名: 2-[2-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0019057
• LogD (pH = 7.4): 2.7174644
• Log P: 3.6763945
• 摩尔折射率: 122.736 cm^3
• 极化性: 48.10401 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.26
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 7