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

• ChemBase编号: 390709
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1ccc(cc1)OCCO)CC(C2)(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O2/c1-18-4-8-20(9-5-18)28-24-15-25(2,3)14-23(22(24)17-27-28)26-16-19-6-10-21(11-7-19)30-13-12-29/h4-11,17,23,26,29H,12-16H2,1-3H3
• InChIKey: SWMGSVVAKJHBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3994833
• LogD (pH = 7.4): 2.9787188
• Log P: 4.347487
• 摩尔折射率: 121.314 cm^3
• 极化性: 47.370106 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: 4.05
• LOG S: -5.39
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7