3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 379612
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1cccn2c1nc(n2)C)C
• InChI: InChI=1S/C16H20N6O2/c1-10(2)7-12-8-13(24-21-12)9-17-16(23)19-14-5-4-6-22-15(14)18-11(3)20-22/h4-6,8,10H,7,9H2,1-3H3,(H2,17,19,23)
• InChIKey: FRLGBDJVACCWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.186327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7313974
• LogD (pH = 7.4): 2.7314744
• Log P: 2.7315447
• 摩尔折射率: 102.1126 cm^3
• 极化性: 33.092213 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.73
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5