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

• ChemBase编号: 390325
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1cc(c(c(c1)OC)O)OC)CC(C2)(C)C
• Canonical SMILES: COc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccc(cc2)C)cc(c1O)OC
• InChI: InChI=1S/C25H31N3O3/c1-16-6-8-18(9-7-16)28-21-13-25(2,3)12-20(19(21)15-27-28)26-14-17-10-22(30-4)24(29)23(11-17)31-5/h6-11,15,20,26,29H,12-14H2,1-5H3
• InChIKey: XCSCUIKBZGOOKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7691019
• LogD (pH = 7.4): 3.4337187
• Log P: 4.2724085
• 摩尔折射率: 123.4658 cm^3
• 极化性: 48.013855 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.31
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4