3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 625931
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)Nc1n(ncc1)C1CCCCC1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C19H23N7O2/c1-13(18-24-17(25-28-18)14-7-10-20-11-8-14)22-19(27)23-16-9-12-21-26(16)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H2,22,23,27)
• InChIKey: OQBAGVMWWCMGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(1-cyclohexyl-1H-pyrazol-5-yl)-N'-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.267142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6407337
• LogD (pH = 7.4): 2.6413352
• Log P: 2.6413436
• 摩尔折射率: 125.9691 cm^3
• 极化性: 39.35474 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.61
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5