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

• ChemBase编号: 642800
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c12c(noc2CCN(C(=O)C(n2nccc2)CC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)n1cccn1
• InChI: InChI=1S/C19H18F2N4O2/c1-2-16(25-8-3-7-22-25)19(26)24-9-6-17-13(11-24)18(23-27-17)12-4-5-14(20)15(21)10-12/h3-5,7-8,10,16H,2,6,9,11H2,1H3
• InChIKey: MNFCAUXSNSHQJK-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-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-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): 2.7493668
• LogD (pH = 7.4): 2.7494702
• Log P: 2.7494717
• 摩尔折射率: 106.2286 cm^3
• 极化性: 36.413048 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.6
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4