1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 313916
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NC(C1=CCCCC1)C)C
• InChI: InChI=1S/C15H24N4O/c1-4-19-10-14(12(3)18-19)17-15(20)16-11(2)13-8-6-5-7-9-13/h8,10-11H,4-7,9H2,1-3H3,(H2,16,17,20)
• InChIKey: UEULOPKUSSQBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-ethyl-3-methylpyrazol-4-yl)urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.280113
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2201338
• LogD (pH = 7.4): 2.2203002
• Log P: 2.2203574
• 摩尔折射率: 93.6747 cm^3
• 极化性: 30.438318 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.04
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4