1-(3-{[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 397980
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c12c(cnn1c1ccccc1)C(NCc1cc(C(=O)C)ccc1)CC(C2)(C)C
• Canonical SMILES: CC(=O)c1cccc(c1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-17(28)19-9-7-8-18(12-19)15-25-22-13-24(2,3)14-23-21(22)16-26-27(23)20-10-5-4-6-11-20/h4-12,16,22,25H,13-15H2,1-3H3
• InChIKey: RQGCTGUNRVDCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)amino]methyl}phenyl)ethanone
• 别名: 1-(3-{[(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4080131
• LogD (pH = 7.4): 3.0684211
• Log P: 4.2394867
• 摩尔折射率: 113.9201 cm^3
• 极化性: 44.38857 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.34
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5