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

• ChemBase编号: 457187
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(ncn(n1)CCC)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H22N6O2/c1-2-9-22-12-19-16(21-22)20-17(25)18-11-13-5-7-14(8-6-13)23-10-3-4-15(23)24/h5-8,12H,2-4,9-11H2,1H3,(H2,18,20,21,25)
• InChIKey: VRBLTDOQFIZARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4537957
• LogD (pH = 7.4): 1.4537742
• Log P: 1.453796
• 摩尔折射率: 107.2773 cm^3
• 极化性: 35.182514 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: 2.51
• LOG S: -3.84
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6