3-(1-butyl-1H-pyrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 713106
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(NC(=O)NC2CC3(OC2)CCCC3)n(ncc1)CCCC
• Canonical SMILES: CCCCn1nccc1NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C16H26N4O2/c1-2-3-10-20-14(6-9-17-20)19-15(21)18-13-11-16(22-12-13)7-4-5-8-16/h6,9,13H,2-5,7-8,10-12H2,1H3,(H2,18,19,21)
• InChIKey: FPFHWZKXHKQDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-pyrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 3-(2-butylpyrazol-3-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-(1-butyl-1H-pyrazol-5-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 13.3154125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1217668
• LogD (pH = 7.4): 2.1218324
• Log P: 2.1218338
• 摩尔折射率: 96.4376 cm^3
• 极化性: 32.585648 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.66
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5