1-{3-[1-tert-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 342452
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(n(nc1c1ncccc1)C(C)(C)C)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)c1nc(nn1C(C)(C)C)c1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-20(2,3)26-18(23-17(24-26)16-9-4-5-10-21-16)14-7-6-8-15(13-14)25-12-11-22-19(25)27/h4-10,13H,11-12H2,1-3H3,(H,22,27)
• InChIKey: MUCKYUIHHKTJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-tert-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[2-tert-butyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-[3-(1-tert-butyl-3-pyridin-2-yl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1107657
• LogD (pH = 7.4): 3.110766
• Log P: 3.110766
• 摩尔折射率: 135.5082 cm^3
• 极化性: 40.32328 Å^3
• 极化表面积: 75.94 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: 2.54
• LOG S: -4.01
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4