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

• ChemBase编号: 458931
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C16H19N7OS/c1-16(2,3)13-21-22-15(25-13)20-14(24)18-8-11-4-6-12(7-5-11)23-10-17-9-19-23/h4-7,9-10H,8H2,1-3H3,(H2,18,20,22,24)
• InChIKey: DYOSHAFBEYGWKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.328489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6066513
• LogD (pH = 7.4): 2.6062684
• Log P: 2.606756
• 摩尔折射率: 99.5904 cm^3
• 极化性: 36.3761 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5