3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 477239
• 分子式: C9H12N6OS2
• 平均质量: 284.36118
• 单一同位素质量: 284.05140103
• SMILES: c1(n(c(cn1)CNC(=O)Nc1snnc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1cnns1
• InChI: InChI=1S/C9H12N6OS2/c1-15-6(4-11-9(15)17-2)3-10-8(16)13-7-5-12-14-18-7/h4-5H,3H2,1-2H3,(H2,10,13,16)
• InChIKey: KDRFJAPCIXJACV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.525486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8232466
• LogD (pH = 7.4): 0.9135288
• Log P: 0.91796774
• 摩尔折射率: 72.5261 cm^3
• 极化性: 26.499151 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 0.31
• LOG S: -2.85
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4