3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 705947
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NC1COC2(C1)CCCC2)C
• InChI: InChI=1S/C17H28N4O2/c1-4-9-21-13(3)15(12(2)20-21)19-16(22)18-14-10-17(23-11-14)7-5-6-8-17/h14H,4-11H2,1-3H3,(H2,18,19,22)
• InChIKey: MFHLQIOYXYHXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.918221
• LogD (pH = 7.4): 1.9188545
• Log P: 1.9189055
• 摩尔折射率: 102.3245 cm^3
• 极化性: 34.26597 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.387977
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.77
• LOG S: -3.9
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3