3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]urea

• ChemBase编号: 678535
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(c(c1C)NC(=O)NCCc1nc(on1)c1ccccc1)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-12(2)25-14(4)17(13(3)23-25)22-19(26)20-11-10-16-21-18(27-24-16)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H2,20,22,26)
• InChIKey: HIJGDQVVLDQEGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• 别名: N-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.407607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9868047
• LogD (pH = 7.4): 2.9873996
• Log P: 2.987449
• 摩尔折射率: 126.8468 cm^3
• 极化性: 38.958065 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6