1-(3-chloro-4-ethoxyphenyl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 415559
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1)Cl)OCC)Cc1cnn(c1)C
• InChI: InChI=1S/C17H23ClN4O3/c1-4-25-16-6-5-14(9-15(16)18)20-17(23)22(7-8-24-3)12-13-10-19-21(2)11-13/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,20,23)
• InChIKey: RNNMITGYAZPAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-ethoxyphenyl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(3-chloro-4-ethoxyphenyl)-3-(2-methoxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(3-chloro-4-ethoxyphenyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.63744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2332215
• LogD (pH = 7.4): 2.2333004
• Log P: 2.2333019
• 摩尔折射率: 109.9672 cm^3
• 极化性: 37.022938 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8