3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 702035
• 分子式: C13H21N7OS
• 平均质量: 323.41714
• 单一同位素质量: 323.15282933
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NC(Cn1ncnc1)C)(C)C
• InChI: InChI=1S/C13H21N7OS/c1-5-13(3,4)10-18-19-12(22-10)17-11(21)16-9(2)6-20-8-14-7-15-20/h7-9H,5-6H2,1-4H3,(H2,16,17,19,21)
• InChIKey: LJPSVKJBAIZQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-1-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.326983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.886944
• LogD (pH = 7.4): 1.886698
• Log P: 1.8871889
• 摩尔折射率: 98.6283 cm^3
• 极化性: 31.706165 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.4
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6