2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethan-1-ol

• ChemBase编号: 368856
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCO)c1ccc(cc1)C
• Canonical SMILES: OCCNCc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O/c1-15-6-8-19(9-7-15)23-14-18(13-21-10-11-24)20(22-23)17-5-3-4-16(2)12-17/h3-9,12,14,21,24H,10-11,13H2,1-2H3
• InChIKey: ZPIATUQXWALXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amino)ethanol
• 别名: 2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.601625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9372223
• LogD (pH = 7.4): 2.3895714
• Log P: 3.9872296
• 摩尔折射率: 98.8066 cm^3
• 极化性: 39.65553 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -4.3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6