1-{3-[1-cyclohexyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 533410
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(n(nc1c1occc1)C1CCCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)c1nc(nn1C1CCCCC1)c1ccco1
• InChI: InChI=1S/C21H23N5O2/c27-21-22-11-12-25(21)17-9-4-6-15(14-17)20-23-19(18-10-5-13-28-18)24-26(20)16-7-2-1-3-8-16/h4-6,9-10,13-14,16H,1-3,7-8,11-12H2,(H,22,27)
• InChIKey: MGDJNQRIJPVATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-cyclohexyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[2-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-{3-[1-cyclohexyl-3-(2-furyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.794296
• LogD (pH = 7.4): 3.7942982
• Log P: 3.7942982
• 摩尔折射率: 137.6366 cm^3
• 极化性: 41.044273 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 3.24
• LOG S: -4.72
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4