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

• ChemBase编号: 485482
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C19H19FN4O/c1-12(2)16-6-7-18(22-21-16)24-9-8-17-15(11-24)19(23-25-17)13-4-3-5-14(20)10-13/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: AXEBDCLAPFHRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(propan-2-yl)pyridazine
• IUPAC传统名: 3-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-isopropylpyridazine
• 别名: 3-(3-fluorophenyl)-5-(6-isopropylpyridazin-3-yl)-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): 3.8323298
• LogD (pH = 7.4): 3.8489652
• Log P: 3.8491814
• 摩尔折射率: 96.6321 cm^3
• 极化性: 36.024548 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: 2.52
• LOG S: -3.82
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3