1-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 522443
• 分子式: C16H20ClFN4O2
• 平均质量: 354.8070032
• 单一同位素质量: 354.1258818
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)Nc1c(OC)nn(c1C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H20ClFN4O2/c1-5-22(9-11-12(17)7-6-8-13(11)18)16(23)19-14-10(2)21(3)20-15(14)24-4/h6-8H,5,9H2,1-4H3,(H,19,23)
• InChIKey: NSSFTUODUFFBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.326681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2169843
• LogD (pH = 7.4): 3.2165098
• Log P: 3.216998
• 摩尔折射率: 104.6033 cm^3
• 极化性: 34.116833 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.93
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5