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

• ChemBase编号: 494217
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: n1(c2c(cn1)C(NCc1cc(c(c(c1)OC)O)Cl)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccccc2C)cc(c1O)Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-15-7-5-6-8-20(15)28-21-12-24(2,3)11-19(17(21)14-27-28)26-13-16-9-18(25)23(29)22(10-16)30-4/h5-10,14,19,26,29H,11-13H2,1-4H3
• InChIKey: VXRNKNAHEQFIOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.064743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.570498
• LogD (pH = 7.4): 4.210435
• Log P: 4.603061
• 摩尔折射率: 121.8074 cm^3
• 极化性: 47.37542 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: 4.79
• LOG S: -5.74
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4