2-chloro-6-methoxy-4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

• ChemBase编号: 864751
• 分子式: C24H28ClN3O3
• 平均质量: 441.95042
• 单一同位素质量: 441.18191945
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1cc(c(c(c1)OC)O)Cl)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C24H28ClN3O3/c1-24(2)11-20(26-13-15-9-19(25)23(29)22(10-15)31-4)18-14-27-28(21(18)12-24)16-5-7-17(30-3)8-6-16/h5-10,14,20,26,29H,11-13H2,1-4H3
• InChIKey: IJIFGQQDEGELJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.064797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8993165
• LogD (pH = 7.4): 3.53922
• Log P: 3.931867
• 摩尔折射率: 123.2294 cm^3
• 极化性: 48.124367 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: 4.54
• LOG S: -5.32
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4