4-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 574036
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1ccc(C#CC(O)(C)C)cc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H33N3O2/c1-27(2)16-25(29-18-21-8-6-20(7-9-21)14-15-28(3,4)32)24-19-30-31(26(24)17-27)22-10-12-23(33-5)13-11-22/h6-13,19,25,29,32H,16-18H2,1-5H3
• InChIKey: HPFCNLCTTVEXFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9708418
• LogD (pH = 7.4): 3.5416088
• Log P: 4.9278135
• 摩尔折射率: 131.4853 cm^3
• 极化性: 51.86984 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: 4.27
• LOG S: -6.97
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6