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

• ChemBase编号: 534300
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(NC(=O)N(Cc2nc(no2)CC)CC)n(ncc1)C1CCCCC1
• Canonical SMILES: CCN(C(=O)Nc1ccnn1C1CCCCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C17H26N6O2/c1-3-14-19-16(25-21-14)12-22(4-2)17(24)20-15-10-11-18-23(15)13-8-6-5-7-9-13/h10-11,13H,3-9,12H2,1-2H3,(H,20,24)
• InChIKey: XYVMHBBRIIFDNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7415543
• LogD (pH = 7.4): 2.7416146
• Log P: 2.7416162
• 摩尔折射率: 107.1176 cm^3
• 极化性: 35.44054 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: 2.42
• LOG S: -3.79
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6