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

• ChemBase编号: 501140
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: c1(nc(on1)CNC(=O)Nc1cc(nn1C)C(C)C)c1ncccn1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H18N8O2/c1-9(2)10-7-11(23(3)21-10)19-15(24)18-8-12-20-14(22-25-12)13-16-5-4-6-17-13/h4-7,9H,8H2,1-3H3,(H2,18,19,24)
• InChIKey: MTYIZEIXKZNIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.81297
• LogD (pH = 7.4): 1.8133224
• Log P: 1.8133274
• 摩尔折射率: 123.35 cm^3
• 极化性: 33.023777 Å^3
• 极化表面积: 123.65 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: 7
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.61
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 5