1-methyl-3-(1,3,4-thiadiazol-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea

• ChemBase编号: 771297
• 分子式: C12H11F3N4OS
• 平均质量: 316.3021496
• 单一同位素质量: 316.06056665
• SMILES: C(=O)(Nc1scnn1)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)C(F)(F)F)C)Nc1nncs1
• InChI: InChI=1S/C12H11F3N4OS/c1-19(11(20)17-10-18-16-7-21-10)6-8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6H2,1H3,(H,17,18,20)
• InChIKey: VAFIPVJVGODJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1,3,4-thiadiazol-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• IUPAC传统名: 1-methyl-3-(1,3,4-thiadiazol-2-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• 别名: N-methyl-N'-1,3,4-thiadiazol-2-yl-N-[3-(trifluoromethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.205176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.386372
• LogD (pH = 7.4): 2.3857348
• Log P: 2.3863804
• 摩尔折射率: 74.7819 cm^3
• 极化性: 26.047071 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3