3-(1-benzyl-1H-pyrazol-5-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase编号: 426992
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(onc1CCNC(=O)Nc1n(ncc1)Cc1ccccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N6O3/c26-19(20-10-8-16-22-18(28-24-16)15-7-4-12-27-15)23-17-9-11-21-25(17)13-14-5-2-1-3-6-14/h1-3,5-6,9,11,15H,4,7-8,10,12-13H2,(H2,20,23,26)
• InChIKey: IBRINRAGSZZBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzyl-1H-pyrazol-5-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC传统名: 3-(2-benzylpyrazol-3-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• 别名: N-(1-benzyl-1H-pyrazol-5-yl)-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.304401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0475497
• LogD (pH = 7.4): 2.0476093
• Log P: 2.0476105
• 摩尔折射率: 114.8829 cm^3
• 极化性: 38.444305 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.74
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7