1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 500533
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c12c(noc2CCN(C(=O)Cn2nc(cc2C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H18F2N4O2/c1-11-7-12(2)25(22-11)10-18(26)24-6-5-17-14(9-24)19(23-27-17)13-3-4-15(20)16(21)8-13/h3-4,7-8H,5-6,9-10H2,1-2H3
• InChIKey: VZTMGRMREKARKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.986599
• LogD (pH = 7.4): 1.9890846
• Log P: 1.9891164
• 摩尔折射率: 106.9519 cm^3
• 极化性: 36.261497 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 2.0
• LOG S: -5.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3