1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 669226
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n1c(onc1CNC(=O)Nc1cc(c2nnc([nH]2)C)ccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H19N7O3/c1-10-19-15(23-22-10)11-4-2-5-12(8-11)20-17(25)18-9-14-21-16(27-24-14)13-6-3-7-26-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H2,18,20,25)(H,19,22,23)
• InChIKey: OANAZMDGMHSRIT-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-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 10.521988
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.83363
• LogD (pH = 7.4): 0.83472514
• Log P: 0.83502567
• 摩尔折射率: 110.1275 cm^3
• 极化性: 36.42246 Å^3
• 极化表面积: 130.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.54
• 极化表面积: 130.85 Å^2
• 可自由旋转的化学键: 5