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

• ChemBase编号: 504993
• 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)C(C)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C(C)C)C)NC1CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C14H24N6O2/c1-8(2)19-7-11(6-12(19)21)16-14(22)17-13-15-10(5)20(18-13)9(3)4/h8-9,11H,6-7H2,1-5H3,(H2,16,17,18,22)
• InChIKey: RPTXQCKTZHVHEZ-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-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-(1-isopropyl-5-oxopyrrolidin-3-yl)urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-(1-isopropyl-5-oxopyrrolidin-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): 0.43469086
• LogD (pH = 7.4): 0.43466997
• Log P: 0.43469152
• 摩尔折射率: 95.3942 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.14
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4