1-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-[(trimethyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 781748
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: n1c(n(c(c1C)C)C)CNC(=O)Nc1ncn(n1)CC
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1nc(c(n1C)C)C
• InChI: InChI=1S/C12H19N7O/c1-5-19-7-14-11(17-19)16-12(20)13-6-10-15-8(2)9(3)18(10)4/h7H,5-6H2,1-4H3,(H2,13,16,17,20)
• InChIKey: AISPNHCKZGJUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-1,2,4-triazol-3-yl)-3-[(trimethyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(1-ethyl-1,2,4-triazol-3-yl)-3-[(trimethylimidazol-2-yl)methyl]urea
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-N'-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.671155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7590701
• LogD (pH = 7.4): 0.070494965
• Log P: 0.11179821
• 摩尔折射率: 88.7988 cm^3
• 极化性: 27.646835 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 0.35
• LOG S: -1.52
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4