5-(2-methylpropyl)-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase编号: 859530
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(noc1CCN(C2)Cc1n[nH]c(c1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-14(2)10-16-11-17(22-21-16)12-24-9-8-19-18(13-24)20(23-25-19)15-6-4-3-5-7-15/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: SAVRVPAFFBHBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-3-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-1H-pyrazole
• IUPAC传统名: 3-(2-methylpropyl)-5-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)-2H-pyrazole
• 别名: 5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.354518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5343797
• LogD (pH = 7.4): 3.551582
• Log P: 3.6072524
• 摩尔折射率: 100.7055 cm^3
• 极化性: 39.050995 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.7
• LOG S: -4.05
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4