2-ethoxy-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 331817
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)O)OCC)C)C)c1ccccc1
• Canonical SMILES: CCOc1cc(CNC(c2cnn(c2C)c2ccccc2)C)ccc1O
• InChI: InChI=1S/C21H25N3O2/c1-4-26-21-12-17(10-11-20(21)25)13-22-15(2)19-14-23-24(16(19)3)18-8-6-5-7-9-18/h5-12,14-15,22,25H,4,13H2,1-3H3
• InChIKey: PGSZIZOJQDEGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 2-ethoxy-4-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)phenol
• 别名: 2-ethoxy-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.932235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0910205
• LogD (pH = 7.4): 2.7800314
• Log P: 3.6988492
• 摩尔折射率: 105.0415 cm^3
• 极化性: 40.79254 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.85
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5