2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 567692
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1nn(cc1)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H18FN5O2/c1-23-7-6-16(21-23)20-17(25)11-24-8-5-15-14(10-24)18(22-26-15)12-3-2-4-13(19)9-12/h2-4,6-7,9H,5,8,10-11H2,1H3,(H,20,21,25)
• InChIKey: IJWUWVPEHVWMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.39318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4829562
• LogD (pH = 7.4): 2.1027875
• Log P: 2.1207566
• 摩尔折射率: 107.8996 cm^3
• 极化性: 36.23028 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4