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

• ChemBase编号: 691986
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C17H16N4O/c1-12-7-8-16(19-18-12)21-10-9-15-14(11-21)17(20-22-15)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3
• InChIKey: UFHPAVWWWZQTBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.4625592
• Log P: 2.4629574
• 摩尔折射率: 87.2143 cm^3
• 极化性: 32.69258 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4324143

Provided by Chembridge

• Log P: 1.62
• LOG S: -2.72
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0