3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

• ChemBase编号: 819458
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C15H22N6O2S/c1-10-7-13(21(19-10)11-5-3-4-6-11)18-15(22)16-8-14-17-12(9-24-2)20-23-14/h7,11H,3-6,8-9H2,1-2H3,(H2,16,18,22)
• InChIKey: XFXJVSSXMFNKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.269711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8389847
• LogD (pH = 7.4): 1.839482
• Log P: 1.8394889
• 摩尔折射率: 105.3161 cm^3
• 极化性: 34.844986 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6