3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-(thiolan-3-yl)urea

• ChemBase编号: 625879
• 分子式: C11H19N5OS
• 平均质量: 269.36646
• 单一同位素质量: 269.13103125
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NC1CCSC1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NC1CSCC1)C
• InChI: InChI=1S/C11H19N5OS/c1-7(2)5-9-13-10(16-15-9)14-11(17)12-8-3-4-18-6-8/h7-8H,3-6H2,1-2H3,(H3,12,13,14,15,16,17)
• InChIKey: YIWUFZTUWJYDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-(thiolan-3-yl)urea
• IUPAC传统名: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-(thiolan-3-yl)urea
• 别名: N-(5-isobutyl-4H-1,2,4-triazol-3-yl)-N'-(tetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 8.661188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8978313
• LogD (pH = 7.4): 0.87780535
• Log P: 0.89839643
• 摩尔折射率: 75.0976 cm^3
• 极化性: 27.474998 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.65
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4