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

• ChemBase编号: 549756
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1cc(c(cc1)O)OC)CC(C2)(C)C
• Canonical SMILES: COc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccc(cc2)C)ccc1O
• InChI: InChI=1S/C24H29N3O2/c1-16-5-8-18(9-6-16)27-21-13-24(2,3)12-20(19(21)15-26-27)25-14-17-7-10-22(28)23(11-17)29-4/h5-11,15,20,25,28H,12-14H2,1-4H3
• InChIKey: PNOHDEBNTHHLMV-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-methoxyphenol
• IUPAC传统名: 4-({[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)-2-methoxyphenol
• 别名: 4-({[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.953794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8486769
• LogD (pH = 7.4): 3.4760222
• Log P: 4.5292273
• 摩尔折射率: 117.0026 cm^3
• 极化性: 45.510498 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: 4.18
• LOG S: -5.37
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4