1-(5-tert-butyl-2-methoxyphenyl)-3-ethyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 487316
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)C(C)(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N4O2/c1-7-23(13-14-11-20-22(5)12-14)18(24)21-16-10-15(19(2,3)4)8-9-17(16)25-6/h8-12H,7,13H2,1-6H3,(H,21,24)
• InChIKey: WJEINFCSSQGGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-ethyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-ethyl-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(5-tert-butyl-2-methoxyphenyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.848338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2212086
• LogD (pH = 7.4): 3.2212732
• Log P: 3.221289
• 摩尔折射率: 112.7848 cm^3
• 极化性: 37.99099 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6