3-ethyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 532370
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N(Cc1cnn(c1)CC)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-11-24-17-10-8-7-9-16(17)20-18(23)21(5-2)13-15-12-19-22(6-3)14-15/h4,7-10,12,14H,1,5-6,11,13H2,2-3H3,(H,20,23)
• InChIKey: DXNAQVVPPYHRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 3-ethyl-3-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N'-[2-(allyloxy)phenyl]-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.849393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7642152
• LogD (pH = 7.4): 2.7642748
• Log P: 2.7642903
• 摩尔折射率: 108.0302 cm^3
• 极化性: 35.987362 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8