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

• ChemBase编号: 863153
• 分子式: C12H15F3N6OS
• 平均质量: 348.3473096
• 单一同位素质量: 348.09801479
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1snnc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Nc1cnns1
• InChI: InChI=1S/C12H15F3N6OS/c1-7(4-16-11(22)18-10-5-17-20-23-10)6-21-9(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H2,16,18,22)
• InChIKey: ABFONQWKWLUFBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.538621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.553513
• LogD (pH = 7.4): 1.5509123
• Log P: 1.5539043
• 摩尔折射率: 90.6692 cm^3
• 极化性: 28.441444 Å^3
• 极化表面积: 84.73 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: 1.93
• LOG S: -3.39
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6