3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]urea

• ChemBase编号: 836934
• 分子式: C13H13FN6OS
• 平均质量: 320.3453232
• 单一同位素质量: 320.08555829
• SMILES: c1(sc(nn1)CC)NC(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: CCc1nnc(s1)NC(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C13H13FN6OS/c1-2-11-19-20-13(22-11)18-12(21)15-6-10-16-8-4-3-7(14)5-9(8)17-10/h3-5H,2,6H2,1H3,(H,16,17)(H2,15,18,20,21)
• InChIKey: TZSOSDHXDYMKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]urea
• IUPAC传统名: 3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]urea
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[(5-fluoro-1H-benzimidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.30742
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4826021
• LogD (pH = 7.4): 1.6081806
• Log P: 1.6105831
• 摩尔折射率: 81.433 cm^3
• 极化性: 30.53482 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.35
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4