3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}urea

• ChemBase编号: 337353
• 分子式: C13H13N7OS
• 平均质量: 315.35362
• 单一同位素质量: 315.09022907
• SMILES: n1c(NC(=O)NCc2c(n3ncnc3)cccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C13H13N7OS/c1-9-17-13(22-19-9)18-12(21)15-6-10-4-2-3-5-11(10)20-8-14-7-16-20/h2-5,7-8H,6H2,1H3,(H2,15,17,18,19,21)
• InChIKey: ANJSDOBYMWSRFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6396807
• LogD (pH = 7.4): 1.6392267
• Log P: 1.6397926
• 摩尔折射率: 85.7622 cm^3
• 极化性: 30.88393 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.91
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4