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

• ChemBase编号: 609018
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Nc1n(C)nc(c1C)c1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H22N6O3/c1-12-16(13-7-4-3-5-8-13)23-25(2)17(12)22-19(26)20-11-15-21-18(28-24-15)14-9-6-10-27-14/h3-5,7-8,14H,6,9-11H2,1-2H3,(H2,20,22,26)
• InChIKey: YSRKVCNIRKNIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 3-(2,4-dimethyl-5-phenylpyrazol-3-yl)-1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-(1,4-dimethyl-3-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: 13.837314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6748018
• LogD (pH = 7.4): 2.6748626
• Log P: 2.6748636
• 摩尔折射率: 115.3763 cm^3
• 极化性: 39.67837 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: 1.47
• LOG S: -3.24
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 5