3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 396632
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C13H20N6OS/c1-5-19-8-9(7-15-19)6-14-11(20)16-12-18-17-10(21-12)13(2,3)4/h7-8H,5-6H2,1-4H3,(H2,14,16,18,20)
• InChIKey: OVTRKBCJLQFXBI-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-[(1-ethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(1-ethylpyrazol-4-yl)methyl]urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.1
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 95.7066 cm^3
• 极化性: 30.635096 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.328307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9920428
• LogD (pH = 7.4): 1.9916377
• Log P: 1.992125