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

• ChemBase编号: 451246
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C14H24N6O2/c1-5-6-19-8-11(7-12(19)21)16-14(22)17-13-15-10(4)20(18-13)9(2)3/h9,11H,5-8H2,1-4H3,(H2,16,17,18,22)
• InChIKey: SULGRFKSOSDVTR-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-(5-oxo-1-propylpyrrolidin-3-yl)urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-(5-oxo-1-propylpyrrolidin-3-yl)urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-(5-oxo-1-propylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54063827
• LogD (pH = 7.4): 0.54061735
• Log P: 0.5406389
• 摩尔折射率: 95.4994 cm^3
• 极化性: 31.088766 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 2.2
• LOG S: -3.33
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5