3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea

• ChemBase编号: 349528
• 分子式: C13H20N6OS2
• 平均质量: 340.4675
• 单一同位素质量: 340.11400129
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C13H20N6OS2/c1-4-19-8-11(9(2)18-19)15-12(20)14-6-5-7-21-13-17-16-10(3)22-13/h8H,4-7H2,1-3H3,(H2,14,15,20)
• InChIKey: KVNCKNSFXOWVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}urea
• 别名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N'-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 11.309294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9853794
• LogD (pH = 7.4): 0.98555183
• Log P: 0.9856055
• 摩尔折射率: 103.7456 cm^3
• 极化性: 33.634064 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.54
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7