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

• ChemBase编号: 508418
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(onc1CCN(C(=O)Nc1c(n2nccc2)cccc1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C18H22N6O2/c1-13(2)17-21-16(22-26-17)9-12-23(3)18(25)20-14-7-4-5-8-15(14)24-11-6-10-19-24/h4-8,10-11,13H,9,12H2,1-3H3,(H,20,25)
• InChIKey: XNJMONDAFQINDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.498063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.099317
• LogD (pH = 7.4): 3.099368
• Log P: 3.0993721
• 摩尔折射率: 100.8337 cm^3
• 极化性: 37.268 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6