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

• ChemBase编号: 453436
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C13H22N6O2/c1-5-18-7-10(6-11(18)20)15-13(21)16-12-14-9(4)19(17-12)8(2)3/h8,10H,5-7H2,1-4H3,(H2,15,16,17,21)
• InChIKey: AAOCPASCPJHTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-(1-ethyl-5-oxopyrrolidin-3-yl)-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-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): 0.018115861
• LogD (pH = 7.4): 0.01809495
• Log P: 0.018116508
• 摩尔折射率: 90.9754 cm^3
• 极化性: 29.26088 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: 1.67
• LOG S: -2.78
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4