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

• ChemBase编号: 561391
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1cn(nc1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-24-8-12(7-21-24)22-17(26)10-25-5-4-16-13(9-25)18(23-27-16)11-2-3-14(19)15(20)6-11/h2-3,6-8H,4-5,9-10H2,1H3,(H,22,26)
• InChIKey: ANGVIMVOVBHMNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.434578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0929135
• LogD (pH = 7.4): 1.6540638
• Log P: 1.669001
• 摩尔折射率: 107.8025 cm^3
• 极化性: 35.95529 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: 1.17
• LOG S: -2.92
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4