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

• ChemBase编号: 747521
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(onc1CC)c1ccc(NC(=O)NC(c2n(ncc2)C)COC)cc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc(cc1)c1onc(n1)CC
• InChI: InChI=1S/C18H22N6O3/c1-4-16-22-17(27-23-16)12-5-7-13(8-6-12)20-18(25)21-14(11-26-3)15-9-10-19-24(15)2/h5-10,14H,4,11H2,1-3H3,(H2,20,21,25)
• InChIKey: QPAXNNAPKOJWJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.796209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1868956
• LogD (pH = 7.4): 2.1869936
• Log P: 2.1869965
• 摩尔折射率: 123.5706 cm^3
• 极化性: 37.90984 Å^3
• 极化表面积: 107.1 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7