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

• ChemBase编号: 559176
• 分子式: C15H18N6OS2
• 平均质量: 362.47302
• 单一同位素质量: 362.09835123
• SMILES: n1c(NC(=O)NC(c2nc3c([nH]2)cccc3)CCSC)snc1C
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H18N6OS2/c1-9-16-15(24-21-9)20-14(22)19-12(7-8-23-2)13-17-10-5-3-4-6-11(10)18-13/h3-6,12H,7-8H2,1-2H3,(H,17,18)(H2,16,19,20,21,22)
• InChIKey: FDFTXNOLCJORPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.228417
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9253612
• LogD (pH = 7.4): 3.03152
• Log P: 3.0336986
• 摩尔折射率: 98.0465 cm^3
• 极化性: 37.54105 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6