1-(dimethyl-1,2-oxazol-4-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea

• ChemBase编号: 752014
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1c(onc1C)C)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H20F3N5O2/c1-8(7-23-12(15(16,17)18)5-9(2)21-23)6-19-14(24)20-13-10(3)22-25-11(13)4/h5,8H,6-7H2,1-4H3,(H2,19,20,24)
• InChIKey: XWRJRBGCYFGQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazol-4-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}urea

理论计算性质

JChem

• Acid pKa: 10.799085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4942788
• LogD (pH = 7.4): 1.4944783
• Log P: 1.4946476
• 摩尔折射率: 98.3945 cm^3
• 极化性: 30.88343 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.66
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6