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

• ChemBase编号: 557636
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H20N6O3/c1-12-10-16(24(22-12)13-6-3-2-4-7-13)21-18(25)19-11-15-20-17(27-23-15)14-8-5-9-26-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H2,19,21,25)
• InChIKey: LLGLJEWBHNNRBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.984959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9830631
• LogD (pH = 7.4): 1.983289
• Log P: 1.983293
• 摩尔折射率: 99.6207 cm^3
• 极化性: 37.26093 Å^3
• 极化表面积: 107.1 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: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 5