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

• ChemBase编号: 603089
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(ncc1)C1CCCCC1)NC(=O)NCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCCC1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-19(23-17-11-12-21-25(17)15-9-5-2-6-10-15)20-13-16-22-18(27-24-16)14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H2,20,23,26)
• InChIKey: JPQZUGUXWAJFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3505526
• LogD (pH = 7.4): 3.3506136
• Log P: 3.3506148
• 摩尔折射率: 123.5063 cm^3
• 极化性: 38.39165 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.01
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5