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

• ChemBase编号: 641142
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H22N6O2S/c1-12-10-20-24(13-5-2-3-6-13)17(12)22-18(25)19-11-15-21-16(26-23-15)9-14-7-4-8-27-14/h4,7-8,10,13H,2-3,5-6,9,11H2,1H3,(H2,19,22,25)
• InChIKey: LLSLKDJCJCVWMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3040056
• LogD (pH = 7.4): 3.304057
• Log P: 3.3040578
• 摩尔折射率: 114.8974 cm^3
• 极化性: 38.122417 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: 2.83
• LOG S: -4.43
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6