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

• ChemBase编号: 418066
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1c(c(OCC)ccc1)O)CC(C2)(C)C
• Canonical SMILES: CCOc1cccc(c1O)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O2/c1-5-30-23-8-6-7-18(24(23)29)15-26-21-13-25(3,4)14-22-20(21)16-27-28(22)19-11-9-17(2)10-12-19/h6-12,16,21,26,29H,5,13-15H2,1-4H3
• InChIKey: MZICHQVVISWFTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.657023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9981385
• LogD (pH = 7.4): 3.3527083
• Log P: 4.4071655
• 摩尔折射率: 121.7512 cm^3
• 极化性: 47.355892 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.61
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4