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

• ChemBase编号: 607239
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1c(nn(c1)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O2/c1-12-16(10-24(2)22-12)21-18(26)11-25-8-7-17-14(9-25)19(23-27-17)13-5-3-4-6-15(13)20/h3-6,10H,7-9,11H2,1-2H3,(H,21,26)
• InChIKey: UFPFUZVLGJHWST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.327364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1983958
• LogD (pH = 7.4): 1.6474531
• Log P: 1.6576692
• 摩尔折射率: 112.1776 cm^3
• 极化性: 37.99266 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: 2.27
• LOG S: -3.83
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4