3-(1-ethyl-1H-pyrazol-4-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea

• ChemBase编号: 603149
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: C(=O)(Nc1cn(nc1)CC)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cnn(c1)CC)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN4O2/c1-3-21-12-14(10-18-21)19-16(22)20(8-9-23-2)11-13-6-4-5-7-15(13)17/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,19,22)
• InChIKey: MTMVVAFXOHRGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-4-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
• IUPAC传统名: 3-(1-ethylpyrazol-4-yl)-1-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
• 别名: N'-(1-ethyl-1H-pyrazol-4-yl)-N-(2-fluorobenzyl)-N-(2-methoxyethyl)urea

理论计算性质

JChem

• Acid pKa: 11.286146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9296095
• LogD (pH = 7.4): 1.9295764
• Log P: 1.9296303
• 摩尔折射率: 98.9156 cm^3
• 极化性: 32.272026 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7