4-[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]imidazolidin-2-one

• ChemBase编号: 524335
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nc(nn1C1CCCCC1)C1CCOCC1)C1NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)c1nc(nn1C1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c22-16-17-10-13(18-16)15-19-14(11-6-8-23-9-7-11)20-21(15)12-4-2-1-3-5-12/h11-13H,1-10H2,(H2,17,18,22)
• InChIKey: JATOJKLOSHILGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]imidazolidin-2-one
• IUPAC传统名: 4-[2-cyclohexyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]imidazolidin-2-one
• 别名: 4-[1-cyclohexyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.261252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3280282
• LogD (pH = 7.4): 1.3280467
• Log P: 1.3280475
• 摩尔折射率: 97.1187 cm^3
• 极化性: 32.77811 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.92
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3