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

• ChemBase编号: 669662
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCCN2C(=O)CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C17H22N6O2/c1-12-19-16(22-21-12)13-5-2-6-14(11-13)20-17(25)18-8-4-10-23-9-3-7-15(23)24/h2,5-6,11H,3-4,7-10H2,1H3,(H2,18,20,25)(H,19,21,22)
• InChIKey: BIWDDBWWQGVVDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522081
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29889506
• LogD (pH = 7.4): -0.2978049
• Log P: -0.29749843
• 摩尔折射率: 107.2587 cm^3
• 极化性: 35.857162 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -0.23
• LOG S: -2.81
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6