1-{[1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 484188
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(n1)C1CCOCC1)C(C)(C)C)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: CC(n1nc(nc1CN1CC(CC1=O)c1ccccc1)C1CCOCC1)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)26-19(23-21(24-26)17-9-11-28-12-10-17)15-25-14-18(13-20(25)27)16-7-5-4-6-8-16/h4-8,17-18H,9-15H2,1-3H3
• InChIKey: UORRYMZJHFVQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-tert-butyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-{[2-tert-butyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-4-phenylpyrrolidin-2-one
• 别名: 1-{[1-tert-butyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5351465
• LogD (pH = 7.4): 2.5351691
• Log P: 2.5351694
• 摩尔折射率: 120.919 cm^3
• 极化性: 41.91135 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5