1-methyl-1-{[3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase编号: 659760
• 分子式: C12H14F3N5OS
• 平均质量: 333.3326696
• 单一同位素质量: 333.08711575
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(F)(F)F)CN(C(=O)N)C
• Canonical SMILES: NC(=O)N(Cc1nc(nn1CC(F)(F)F)Cc1cccs1)C
• InChI: InChI=1S/C12H14F3N5OS/c1-19(11(16)21)6-10-17-9(5-8-3-2-4-22-8)18-20(10)7-12(13,14)15/h2-4H,5-7H2,1H3,(H2,16,21)
• InChIKey: KSQISSIFUWDYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-{[3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}urea
• IUPAC传统名: 1-methyl-1-{[5-(thiophen-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}urea
• 别名: N-methyl-N-{[3-(2-thienylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.715357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9905144
• LogD (pH = 7.4): 1.9905328
• Log P: 1.9905331
• 摩尔折射率: 86.6394 cm^3
• 极化性: 27.323483 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.52
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6