3-(1-propyl-1H-1,2,4-triazol-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea

• ChemBase编号: 835397
• 分子式: C15H28N6O
• 平均质量: 308.42242
• 单一同位素质量: 308.23245955
• SMILES: c1(ncn(n1)CCC)NC(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C15H28N6O/c1-6-7-21-10-16-12(19-21)18-13(22)17-11-8-14(2,3)20-15(4,5)9-11/h10-11,20H,6-9H2,1-5H3,(H2,17,18,19,22)
• InChIKey: ZYPDFIGFPSLKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-propyl-1H-1,2,4-triazol-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea
• IUPAC传统名: 3-(1-propyl-1,2,4-triazol-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)urea
• 别名: N-(1-propyl-1H-1,2,4-triazol-3-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.699725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7936921
• LogD (pH = 7.4): -1.356762
• Log P: 1.2663417
• 摩尔折射率: 100.0609 cm^3
• 极化性: 33.26434 Å^3
• 极化表面积: 83.87 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: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.56
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 4