2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 465687
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c(cc([nH]1)CN(Cc1c(c(OC)ccc1)O)C)C(C)(C)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H25N3O2/c1-17(2,3)15-9-13(18-19-15)11-20(4)10-12-7-6-8-14(22-5)16(12)21/h6-9,21H,10-11H2,1-5H3,(H,18,19)
• InChIKey: IWUVXHJRZXJMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• 别名: 2-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.217747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2414327
• LogD (pH = 7.4): 2.9053874
• Log P: 3.1496766
• 摩尔折射率: 89.5162 cm^3
• 极化性: 34.182854 Å^3
• 极化表面积: 61.38 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: 2.57
• LOG S: -2.6
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6