3-ethyl-1-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-3-(propan-2-yl)urea

• ChemBase编号: 855124
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccnn1C(c1ccccc1)C)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-5-20(13(2)3)17(22)19-16-11-12-18-21(16)14(4)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3,(H,19,22)
• InChIKey: PJEDYFBWGBBMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-3-(propan-2-yl)urea
• IUPAC传统名: 3-ethyl-3-isopropyl-1-[2-(1-phenylethyl)pyrazol-3-yl]urea
• 别名: N-ethyl-N-isopropyl-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.173921
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1130962
• LogD (pH = 7.4): 3.1131516
• Log P: 3.113153
• 摩尔折射率: 100.4952 cm^3
• 极化性: 33.712925 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5