2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 336470
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)NC(C1=O)(C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H22N6O3/c1-9(2)20-8-15-17-10(20)6-18(5)11(21)7-19-12(22)14(3,4)16-13(19)23/h8-9H,6-7H2,1-5H3,(H,16,23)
• InChIKey: WOUAQIZREKXEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.104312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3909578
• LogD (pH = 7.4): -1.3909308
• Log P: -1.3908445
• 摩尔折射率: 84.0249 cm^3
• 极化性: 31.30912 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.37
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5