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

• ChemBase编号: 479846
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(noc1CCN(C2)Cc1cn(nc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-3-7-18(8-4-1)22-20-16-25(12-11-21(20)27-24-22)14-17-13-23-26(15-17)19-9-5-2-6-10-19/h1-10,13,15H,11-12,14,16H2
• InChIKey: FWWQTAIINKZGDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9991432
• LogD (pH = 7.4): 3.5731456
• Log P: 3.8537436
• 摩尔折射率: 107.0787 cm^3
• 极化性: 42.07353 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.51
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4