3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 611765
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1ccc(OC(F)(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C15H18F3N5O2/c1-10-20-11(2)23(22-10)9-3-8-19-14(24)21-12-4-6-13(7-5-12)25-15(16,17)18/h4-7H,3,8-9H2,1-2H3,(H2,19,21,24)
• InChIKey: KMQLGYHEGPCKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9261465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1334045
• LogD (pH = 7.4): 3.1343489
• Log P: 3.134361
• 摩尔折射率: 93.6617 cm^3
• 极化性: 31.040594 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: 1.74
• LOG S: -3.29
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7