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

• ChemBase编号: 767716
• 分子式: C16H20ClFN4O2
• 平均质量: 354.8070032
• 单一同位素质量: 354.1258818
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1Cl)F)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H20ClFN4O2/c1-3-22-11-12(9-19-22)10-21(6-7-24-2)16(23)20-15-5-4-13(18)8-14(15)17/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,23)
• InChIKey: UIGXJCBFYREYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5335999
• LogD (pH = 7.4): 2.5336673
• Log P: 2.533675
• 摩尔折射率: 103.7204 cm^3
• 极化性: 34.21324 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: 1.45
• LOG S: -3.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7