2-({[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 789527
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(cn(nc1)CC)CN(Cc1c(c(OC)ccc1)O)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1cccc(c1O)OC)CC(C)C
• InChI: InChI=1S/C18H27N3O2/c1-5-21-12-15(9-19-21)11-20(10-14(2)3)13-16-7-6-8-17(23-4)18(16)22/h6-9,12,14,22H,5,10-11,13H2,1-4H3
• InChIKey: BVZBYVPXBHFUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({[(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-6-methoxyphenol
• 别名: 2-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](isobutyl)amino]methyl}-6-methoxyphenol

理论计算性质

Provided by Chembridge

• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.05

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.568494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054499608
• LogD (pH = 7.4): 1.6731347
• Log P: 2.650842
• 摩尔折射率: 105.0536 cm^3
• 极化性: 36.02521 Å^3
• 极化表面积: 50.52 Å^2