3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-[2-hydroxy-2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 764179
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NCC(c1sccc1)O
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NCC(c1cccs1)O)C
• InChI: InChI=1S/C15H22N4O2S/c1-4-10-11(5-2)18-19(3)14(10)17-15(21)16-9-12(20)13-7-6-8-22-13/h6-8,12,20H,4-5,9H2,1-3H3,(H2,16,17,21)
• InChIKey: VDAMACYLMJUZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-[2-hydroxy-2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-[2-hydroxy-2-(thiophen-2-yl)ethyl]urea
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N'-[2-hydroxy-2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.454845
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4147696
• LogD (pH = 7.4): 2.4151483
• Log P: 2.4151535
• 摩尔折射率: 98.9767 cm^3
• 极化性: 32.87676 Å^3
• 极化表面积: 79.18 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: 3
• 质子供体: 3
• Log P: 2.76
• LOG S: -3.91
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6