1-[1-(thiophen-3-yl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 453593
• 分子式: C11H11F3N4OS2
• 平均质量: 336.3564496
• 单一同位素质量: 336.03263765
• SMILES: c1(sc(nn1)NC(=O)NC(Cc1cscc1)C)C(F)(F)F
• Canonical SMILES: CC(Cc1cscc1)NC(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4OS2/c1-6(4-7-2-3-20-5-7)15-9(19)16-10-18-17-8(21-10)11(12,13)14/h2-3,5-6H,4H2,1H3,(H2,15,16,18,19)
• InChIKey: MXCJYYMZIUQIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(thiophen-3-yl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[1-(thiophen-3-yl)propan-2-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.2078285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0259194
• LogD (pH = 7.4): 3.0252857
• Log P: 3.0259275
• 摩尔折射率: 75.642 cm^3
• 极化性: 26.723518 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.9
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4