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

• ChemBase编号: 684772
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1(nccc1)c1ccc(CN(Cc2c(ccc(c2)C)O)C)cc1
• Canonical SMILES: CN(Cc1cc(C)ccc1O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H21N3O/c1-15-4-9-19(23)17(12-15)14-21(2)13-16-5-7-18(8-6-16)22-11-3-10-20-22/h3-12,23H,13-14H2,1-2H3
• InChIKey: LHCXKUBLNSPZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.530745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7215031
• LogD (pH = 7.4): 2.2826948
• Log P: 3.2407486
• 摩尔折射率: 94.5971 cm^3
• 极化性: 36.456005 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -2.91
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5