1-(3,5-dimethylphenyl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea

• ChemBase编号: 354235
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c(snn1)CNC(=O)Nc1cc(cc(c1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H20N4OS/c1-9(2)14-13(21-19-18-14)8-16-15(20)17-12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3,(H2,16,17,20)
• InChIKey: RUNHKANJIRANTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-(3,5-dimethylphenyl)-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]urea
• 别名: N-(3,5-dimethylphenyl)-N'-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.561474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9484713
• LogD (pH = 7.4): 3.9484715
• Log P: 3.948472
• 摩尔折射率: 87.0644 cm^3
• 极化性: 31.851187 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 3.72
• LOG S: -4.6
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4