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

• ChemBase编号: 713477
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N(CCn2nccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1onc(n1)CC)CCn1cccn1
• InChI: InChI=1S/C18H22N6O2/c1-3-16-21-17(26-22-16)14-6-8-15(9-7-14)20-18(25)23(4-2)12-13-24-11-5-10-19-24/h5-11H,3-4,12-13H2,1-2H3,(H,20,25)
• InChIKey: XVHKLDXHIRLEJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.711385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0238492
• LogD (pH = 7.4): 3.0239782
• Log P: 3.023982
• 摩尔折射率: 122.1011 cm^3
• 极化性: 37.27466 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7