3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea

• ChemBase编号: 739012
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: n1nc(sc1CNC(=O)Nc1ccc(SCCC)cc1)CC
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C15H20N4OS2/c1-3-9-21-12-7-5-11(6-8-12)17-15(20)16-10-14-19-18-13(4-2)22-14/h5-8H,3-4,9-10H2,1-2H3,(H2,16,17,20)
• InChIKey: VMBUXKAUYMWHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-[4-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.572169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9011407
• LogD (pH = 7.4): 2.9011421
• Log P: 2.9011424
• 摩尔折射率: 94.9135 cm^3
• 极化性: 35.037426 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.25
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7