3-(1-methoxybutan-2-yl)-1-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 566134
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)Nc1cc(nn1CC(C)C)C)CC
• InChI: InChI=1S/C14H26N4O2/c1-6-12(9-20-5)15-14(19)16-13-7-11(4)17-18(13)8-10(2)3/h7,10,12H,6,8-9H2,1-5H3,(H2,15,16,19)
• InChIKey: PWFHOAPSLOBSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methoxybutan-2-yl)-1-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(1-methoxybutan-2-yl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N'-[1-(methoxymethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.303746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8854938
• LogD (pH = 7.4): 1.8860258
• Log P: 1.886033
• 摩尔折射率: 90.9731 cm^3
• 极化性: 30.27645 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.39
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7