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

• ChemBase编号: 404574
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1ccc(nn1)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O/c1-13(2)16-8-9-18(21-20-16)23-11-10-17-15(12-23)19(22-24-17)14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
• InChIKey: FNRTXCWLZSJTEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6896272
• LogD (pH = 7.4): 3.7062633
• Log P: 3.7064795
• 摩尔折射率: 96.4157 cm^3
• 极化性: 36.37989 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.67
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3