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

• ChemBase编号: 758230
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H26N6O3/c1-12-11-20-24(13-5-2-3-6-13)16(12)22-18(25)19-9-8-15-21-17(27-23-15)14-7-4-10-26-14/h11,13-14H,2-10H2,1H3,(H2,19,22,25)
• InChIKey: GDBIRZXDOBSXSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0977864
• LogD (pH = 7.4): 2.097838
• Log P: 2.0978386
• 摩尔折射率: 111.7247 cm^3
• 极化性: 37.289127 Å^3
• 极化表面积: 107.1 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.98
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6