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

• ChemBase编号: 631118
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: c12c(noc1CCN(C2)c1nnc(cc1)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(c1ccc(nn1)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H18F2N4O/c1-11(2)16-5-6-18(23-22-16)25-8-7-17-13(10-25)19(24-26-17)12-3-4-14(20)15(21)9-12/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: HPEDTEVUFGTZLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(propan-2-yl)pyridazine
• IUPAC传统名: 3-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-isopropylpyridazine
• 别名: 3-(3,4-difluorophenyl)-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): 3.9750314
• LogD (pH = 7.4): 3.991667
• Log P: 3.9918833
• 摩尔折射率: 96.8485 cm^3
• 极化性: 35.716198 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: 2.36
• LOG S: -3.81
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3