3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 364094
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: CCCn1nc(cc1NC(=O)NCc1onc(n1)C1CCCCC1)C
• InChI: InChI=1S/C17H26N6O2/c1-3-9-23-14(10-12(2)21-23)19-17(24)18-11-15-20-16(22-25-15)13-7-5-4-6-8-13/h10,13H,3-9,11H2,1-2H3,(H2,18,19,24)
• InChIKey: RKZJTTLBQLPSHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8298674
• LogD (pH = 7.4): 2.8304021
• Log P: 2.8304095
• 摩尔折射率: 106.8975 cm^3
• 极化性: 35.363342 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: 3.01
• LOG S: -4.3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6