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

• ChemBase编号: 550428
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(n(nc(n1)C1CCOCC1)C(C)(C)C)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1C(C)(C)C)C1CCOCC1
• InChI: InChI=1S/C15H23N5O3/c1-15(2,3)20-11(9-19-12(21)8-16-14(19)22)17-13(18-20)10-4-6-23-7-5-10/h10H,4-9H2,1-3H3,(H,16,22)
• InChIKey: CKJBBPNWDKQCAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27061382
• LogD (pH = 7.4): 0.27062595
• Log P: 0.27063626
• 摩尔折射率: 95.1406 cm^3
• 极化性: 31.787058 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4