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

• ChemBase编号: 837355
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(noc1CCN(C2)Cc1ccc(n2nccc2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H20N4O/c1-2-5-18(6-3-1)22-20-16-25(14-11-21(20)27-24-22)15-17-7-9-19(10-8-17)26-13-4-12-23-26/h1-10,12-13H,11,14-16H2
• InChIKey: JRSRQFLBDDZZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)phenyl]-1H-pyrazole
• IUPAC传统名: 1-[4-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)phenyl]pyrazole
• 别名: 3-phenyl-5-[4-(1H-pyrazol-1-yl)benzyl]-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): 1.3360339
• LogD (pH = 7.4): 3.1052117
• Log P: 3.8537436
• 摩尔折射率: 107.0787 cm^3
• 极化性: 42.072956 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: -4.43
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4