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

• ChemBase编号: 555875
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C18H24N6O2/c1-3-10-23-12-20-22-16(23)11-19-18(26)21-14-5-7-15(8-6-14)24-13(2)4-9-17(24)25/h5-8,12-13H,3-4,9-11H2,1-2H3,(H2,19,21,26)
• InChIKey: QMXAMFBIGYJKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.668047
• LogD (pH = 7.4): 0.6681637
• Log P: 0.66816545
• 摩尔折射率: 101.0673 cm^3
• 极化性: 37.019733 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6