1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase编号: 416896
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(C(F)(F)F)ccc1OCC)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NC(c1ncnn1CC)C)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O2/c1-4-24-14(20-9-21-24)10(3)22-15(25)23-12-8-11(16(17,18)19)6-7-13(12)26-5-2/h6-10H,4-5H2,1-3H3,(H2,22,23,25)
• InChIKey: NKCRJPWBOWVBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea
• IUPAC传统名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.802361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6425848
• LogD (pH = 7.4): 2.6426072
• Log P: 2.6426241
• 摩尔折射率: 102.9395 cm^3
• 极化性: 32.901012 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.13
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7