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

• ChemBase编号: 400432
• 分子式: C17H14FN5O2
• 平均质量: 339.3237632
• 单一同位素质量: 339.11315293
• SMILES: c12c(noc2CCN(C1)c1nc(C(=O)N)cnc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H14FN5O2/c18-11-3-1-2-10(6-11)16-12-9-23(5-4-14(12)25-22-16)15-8-20-7-13(21-15)17(19)24/h1-3,6-8H,4-5,9H2,(H2,19,24)
• InChIKey: UISQAUDICYCVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4728742
• LogD (pH = 7.4): 1.4728779
• Log P: 1.4728773
• 摩尔折射率: 89.5254 cm^3
• 极化性: 33.467793 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.16
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3