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

• ChemBase编号: 745244
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(c(OC)ccc1)O)CC(C2)(C)C
• Canonical SMILES: COc1cccc(c1O)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O2/c1-23(2)11-19(25-13-15-5-4-6-21(29-3)22(15)28)18-14-26-27(20(18)12-23)17-9-7-16(24)8-10-17/h4-10,14,19,25,28H,11-13H2,1-3H3
• InChIKey: BYHJFTJFZQPUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.666728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2696371
• LogD (pH = 7.4): 2.6224132
• Log P: 3.6837454
• 摩尔折射率: 112.1778 cm^3
• 极化性: 43.372086 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: 3.98
• LOG S: -4.79
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4