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

• ChemBase编号: 756290
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: n1(c2c(cn1)C(NCc1cc(c(c(c1)OC)O)Cl)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2ccc(c(c2)C)C)cc(c1O)Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-14-7-8-17(9-15(14)2)27-21-6-4-5-20(18(21)13-26-27)25-12-16-10-19(24)23(28)22(11-16)29-3/h7-11,13,20,25,28H,4-6,12H2,1-3H3
• InChIKey: UBMODPURCWUEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.022234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.556475
• LogD (pH = 7.4): 4.214817
• Log P: 4.5915713
• 摩尔折射率: 117.8249 cm^3
• 极化性: 45.453457 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: 4.2
• LOG S: -5.63
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4