2-{5-[(2,5-dioxoimidazolidin-4-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 333890
• 分子式: C13H17N5O5
• 平均质量: 323.30458
• 单一同位素质量: 323.12296867
• SMILES: n1c(n(nc1C1CCOCC1)CC(=O)O)CC1C(=O)NC(=O)N1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1NC(=O)NC1=O)C1CCOCC1
• InChI: InChI=1S/C13H17N5O5/c19-10(20)6-18-9(5-8-12(21)16-13(22)14-8)15-11(17-18)7-1-3-23-4-2-7/h7-8H,1-6H2,(H,19,20)(H2,14,16,21,22)
• InChIKey: NPEDEZCFXBFHHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4668975
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0212908
• LogD (pH = 7.4): -4.4212914
• Log P: -1.1223519
• 摩尔折射率: 86.9676 cm^3
• 极化性: 28.89486 Å^3
• 极化表面积: 135.44 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: 7
• 质子供体: 3
• Log P: -2.09
• LOG S: -1.08
• 极化表面积: 135.44 Å^2
• 可自由旋转的化学键: 5