3-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]propane-1,2-diol

• ChemBase编号: 788634
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C)O
• InChI: InChI=1S/C22H27N3O2/c1-16-7-9-20(10-8-16)25-13-19(12-24(3)14-21(27)15-26)22(23-25)18-6-4-5-17(2)11-18/h4-11,13,21,26-27H,12,14-15H2,1-3H3
• InChIKey: QAGVLMBALFVJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]propane-1,2-diol
• 别名: 3-(methyl{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-1,2-propanediol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.99754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0477113
• LogD (pH = 7.4): 2.8207636
• Log P: 3.7399426
• 摩尔折射率: 110.0638 cm^3
• 极化性: 43.915062 Å^3
• 极化表面积: 61.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 4.21
• LOG S: -4.17
• 极化表面积: 61.52 Å^2