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

• ChemBase编号: 451490
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12c(cnn1c1ccccc1)C(NCc1c(O)cccc1OC)CC(C2)(C)C
• Canonical SMILES: COc1cccc(c1CNC1CC(C)(C)Cc2c1cnn2c1ccccc1)O
• InChI: InChI=1S/C23H27N3O2/c1-23(2)12-19(24-14-18-21(27)10-7-11-22(18)28-3)17-15-25-26(20(17)13-23)16-8-5-4-6-9-16/h4-11,15,19,24,27H,12-14H2,1-3H3
• InChIKey: WKBAZECVZVTPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.191879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2838174
• LogD (pH = 7.4): 2.8284385
• Log P: 3.4752595
• 摩尔折射率: 111.9614 cm^3
• 极化性: 43.74526 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.59
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4