3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-(1-methyl-5-oxopyrrolidin-3-yl)urea

• ChemBase编号: 665764
• 分子式: C12H20N6O2
• 平均质量: 280.3262
• 单一同位素质量: 280.16477391
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC1CC(=O)N(C1)C
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C12H20N6O2/c1-7(2)18-8(3)13-11(16-18)15-12(20)14-9-5-10(19)17(4)6-9/h7,9H,5-6H2,1-4H3,(H2,14,15,16,20)
• InChIKey: XQDBHXZTESJFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-(1-methyl-5-oxopyrrolidin-3-yl)urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-(1-methyl-5-oxopyrrolidin-3-yl)urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-(1-methyl-5-oxopyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3386921
• LogD (pH = 7.4): -0.338713
• Log P: -0.33869144
• 摩尔折射率: 86.2268 cm^3
• 极化性: 27.435036 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.07
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3