1-cyclohexyl-1-(2-hydroxy-2-phenylethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 478369
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(cnn2)cccc1NC(=O)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)Nc1cccn2c1nnc2)C1CCCCC1
• InChI: InChI=1S/C21H25N5O2/c27-19(16-8-3-1-4-9-16)14-26(17-10-5-2-6-11-17)21(28)23-18-12-7-13-25-15-22-24-20(18)25/h1,3-4,7-9,12-13,15,17,19,27H,2,5-6,10-11,14H2,(H,23,28)
• InChIKey: JUDSYOCZJHAXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-(2-hydroxy-2-phenylethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-cyclohexyl-1-(2-hydroxy-2-phenylethyl)-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 10.97765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0438242
• LogD (pH = 7.4): 2.043912
• Log P: 2.0440235
• 摩尔折射率: 111.075 cm^3
• 极化性: 40.800632 Å^3
• 极化表面积: 82.76 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.29
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5